Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 19:03:04 UTC |
---|
Updated at | 2022-09-03 19:03:04 UTC |
---|
NP-MRD ID | NP0180659 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {3-[(2r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl}sulfanylcarbamic acid |
---|
Description | ({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulfanyl)carbamic acid belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on ({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulfanyl)carbamic acid. |
---|
Structure | CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N(SNC(O)=O)C1=O InChI=1S/C11H15N3O7S/c1-5-3-13(8-2-6(16)7(4-15)21-8)11(20)14(9(5)17)22-12-10(18)19/h3,6-8,12,15-16H,2,4H2,1H3,(H,18,19)/t6?,7-,8-/m1/s1 |
---|
Synonyms | Value | Source |
---|
({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulfanyl)carbamate | Generator | ({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulphanyl)carbamate | Generator | ({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulphanyl)carbamic acid | Generator |
|
---|
Chemical Formula | C11H15N3O7S |
---|
Average Mass | 333.3200 Da |
---|
Monoisotopic Mass | 333.06307 Da |
---|
IUPAC Name | ({3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}sulfanyl)carbamic acid |
---|
Traditional Name | {3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl}sulfanylcarbamic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N(SNC(O)=O)C1=O |
---|
InChI Identifier | InChI=1S/C11H15N3O7S/c1-5-3-13(8-2-6(16)7(4-15)21-8)11(20)14(9(5)17)22-12-10(18)19/h3,6-8,12,15-16H,2,4H2,1H3,(H,18,19)/t6?,7-,8-/m1/s1 |
---|
InChI Key | OARRVVYARWENNW-SPDVFEMOSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. |
---|
Kingdom | Organic compounds |
---|
Super Class | Nucleosides, nucleotides, and analogues |
---|
Class | Pyrimidine nucleosides |
---|
Sub Class | Pyrimidine 2'-deoxyribonucleosides |
---|
Direct Parent | Pyrimidine 2'-deoxyribonucleosides |
---|
Alternative Parents | |
---|
Substituents | - Pyrimidine 2'-deoxyribonucleoside
- Pyrimidone
- Pyrimidine
- Hydropyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Secondary alcohol
- Carbonic acid derivative
- Lactam
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|