[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite

C14H20N5O10P3 — CID 155261223

IUPAC[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite
SMILESCNC#Cc1cn(C2CC(O)C(COP(O)OP(O)OP(O)O)O2)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C14H20N5O10P3/c1-16-3-2-7-5-19(12-11(7)13(21)18-14(15)17-12)10-4-8(20)9(27-10)6-26-31(24)29-32(25)28-30(22)23/h5,8-10,16,20,22-25H,4,6H2,1H3,(H3,15,17,18,21)
InChIKeyKVCTZEDXGWJAMS-UHFFFAOYSA-N
MW511.26 g/mol
LogP-0.82
Rot. Bonds8

About [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite

[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite (PubChem CID 155261223) has the molecular formula C14H20N5O10P3 and a molecular weight of 511.26 g/mol. Its IUPAC name is [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite.

Molecular Properties

Compound Name[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite
PubChem CID155261223
Molecular FormulaC14H20N5O10P3
Molecular Weight511.26 g/mol
Exact Mass511.04
IUPAC Name[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite
SMILESCNC#Cc1cn(C2CC(O)C(COP(O)OP(O)OP(O)O)O2)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C14H20N5O10P3/c1-16-3-2-7-5-19(12-11(7)13(21)18-14(15)17-12)10-4-8(20)9(27-10)6-26-31(24)29-32(25)28-30(22)23/h5,8-10,16,20,22-25H,4,6H2,1H3,(H3,15,17,18,21)
InChIKeyKVCTZEDXGWJAMS-UHFFFAOYSA-N
XLogP-0.82
TPSA226.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite 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

N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 136986936
2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157461163
2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
CID 159791045
methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 136723135
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137133089
[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 159618268
[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174037896
N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-pyridin-4-ylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 158085741
2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 155261074

Frequently Asked Questions

What is the IUPAC name of [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite?
The IUPAC name of [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite (CID 155261223) is [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite.
What is the SMILES notation for [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite?
The canonical SMILES for [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite is CNC#Cc1cn(C2CC(O)C(COP(O)OP(O)OP(O)O)O2)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite?
The InChIKey is KVCTZEDXGWJAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O10P3/c1-16-3-2-7-5-19(12-11(7)13(21)18-14(15)17-12)10-4-8(20)9(27-10)6-26-31(24)29-32(25)28-30(22)23/h5,8-10,16,20,22-25H,4,6H2,1H3,(H3,15,17,18,21).
What are the key properties of [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite?
[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite has a molecular weight of 511.26 g/mol, XLogP of -0.82, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite is sourced from PubChem (CID 155261223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).