[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H23N6O14P3 — CID 122543227

IUPAC[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCn1cc(Cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)nc2N)nn1
InChIInChI=1S/C14H23N6O14P3/c1-2-19-5-8(17-18-19)3-7-4-20(14(23)16-12(7)15)13-11(22)10(21)9(32-13)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h4-5,9-11,13,21-22H,2-3,6H2,1H3,(H,27,28)(H,29,30)(H2,15,16,23)(H2,24,25,26)/t9-,10?,11+,13-/m1/s1
InChIKeyRTVGYNLHDJFCMZ-JERFEKOUSA-N
MW592.29 g/mol
LogP-2.01
Rot. Bonds11

About [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543227) has the molecular formula C14H23N6O14P3 and a molecular weight of 592.29 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543227
Molecular FormulaC14H23N6O14P3
Molecular Weight592.29 g/mol
Exact Mass592.05
IUPAC Name[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCn1cc(Cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)nc2N)nn1
InChIInChI=1S/C14H23N6O14P3/c1-2-19-5-8(17-18-19)3-7-4-20(14(23)16-12(7)15)13-11(22)10(21)9(32-13)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h4-5,9-11,13,21-22H,2-3,6H2,1H3,(H,27,28)(H,29,30)(H2,15,16,23)(H2,24,25,26)/t9-,10?,11+,13-/m1/s1
InChIKeyRTVGYNLHDJFCMZ-JERFEKOUSA-N
XLogP-2.01
TPSA301.13 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 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

[[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89396771
[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 89396858
[[(2R,3S,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10218447
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144786784
[[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87636169
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543227) is [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCn1cc(Cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)nc2N)nn1.
What is the InChIKey of [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RTVGYNLHDJFCMZ-JERFEKOUSA-N. The full InChI is InChI=1S/C14H23N6O14P3/c1-2-19-5-8(17-18-19)3-7-4-20(14(23)16-12(7)15)13-11(22)10(21)9(32-13)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h4-5,9-11,13,21-22H,2-3,6H2,1H3,(H,27,28)(H,29,30)(H2,15,16,23)(H2,24,25,26)/t9-,10?,11+,13-/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 592.29 g/mol, XLogP of -2.01, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-[4-amino-5-[(1-ethyltriazol-4-yl)methyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).