1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione

C11H13ClN4O5 — CID 167374926

IUPAC1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
SMILESC[C@H](O)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O
InChIInChI=1S/C11H13ClN4O5/c1-5(17)6-7(18)11(13,2-3-12)8(21-6)16-4-14-9(19)15-10(16)20/h4-8,17-18H,13H2,1H3,(H,15,19,20)/t5-,6+,7?,8+,11+/m0/s1
InChIKeyPDVOMSVIQMOPPG-MEWOPBGUSA-N
MW316.70 g/mol
LogP-2.53
Rot. Bonds2

About 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione

1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione (PubChem CID 167374926) has the molecular formula C11H13ClN4O5 and a molecular weight of 316.70 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
PubChem CID167374926
Molecular FormulaC11H13ClN4O5
Molecular Weight316.70 g/mol
Exact Mass316.06
IUPAC Name1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
SMILESC[C@H](O)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O
InChIInChI=1S/C11H13ClN4O5/c1-5(17)6-7(18)11(13,2-3-12)8(21-6)16-4-14-9(19)15-10(16)20/h4-8,17-18H,13H2,1H3,(H,15,19,20)/t5-,6+,7?,8+,11+/m0/s1
InChIKeyPDVOMSVIQMOPPG-MEWOPBGUSA-N
XLogP-2.53
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374947
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374815
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 167374890
[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158541062
4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
CID 145393136
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 163487574
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54295170
[[[(2R,3S,5R)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[[(2R,3S,5R)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,4S)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(2-aminoethynyl)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158450971

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione (CID 167374926) is 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione is C[C@H](O)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O.
What is the InChIKey of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
The InChIKey is PDVOMSVIQMOPPG-MEWOPBGUSA-N. The full InChI is InChI=1S/C11H13ClN4O5/c1-5(17)6-7(18)11(13,2-3-12)8(21-6)16-4-14-9(19)15-10(16)20/h4-8,17-18H,13H2,1H3,(H,15,19,20)/t5-,6+,7?,8+,11+/m0/s1.
What are the key properties of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione?
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione has a molecular weight of 316.70 g/mol, XLogP of -2.53, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).