[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate

C18H31N5O10P2 — CID 135546258

IUPAC[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(OCC)OCC)O2)c(=O)[nH]1)OCC
InChIInChI=1S/C18H31N5O10P2/c1-5-28-34(26,29-6-2)22-18-20-16-15(17(25)21-18)19-11-23(16)14-9-12(24)13(33-14)10-32-35(27,30-7-3)31-8-4/h11-14,24H,5-10H2,1-4H3,(H2,20,21,22,25,26)/t12-,13+,14+/m0/s1
InChIKeyQGLUQDPNPSPIOQ-BFHYXJOUSA-N
MW539.42 g/mol
LogP2.56
Rot. Bonds14

About [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate

[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate (PubChem CID 135546258) has the molecular formula C18H31N5O10P2 and a molecular weight of 539.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate
PubChem CID135546258
Molecular FormulaC18H31N5O10P2
Molecular Weight539.42 g/mol
Exact Mass539.15
IUPAC Name[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(OCC)OCC)O2)c(=O)[nH]1)OCC
InChIInChI=1S/C18H31N5O10P2/c1-5-28-34(26,29-6-2)22-18-20-16-15(17(25)21-18)19-11-23(16)14-9-12(24)13(33-14)10-32-35(27,30-7-3)31-8-4/h11-14,24H,5-10H2,1-4H3,(H2,20,21,22,25,26)/t12-,13+,14+/m0/s1
InChIKeyQGLUQDPNPSPIOQ-BFHYXJOUSA-N
XLogP2.56
TPSA185.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl 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

azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate?
The IUPAC name of [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate (CID 135546258) is [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate is CCOP(=O)(Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(OCC)OCC)O2)c(=O)[nH]1)OCC.
What is the InChIKey of [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate?
The InChIKey is QGLUQDPNPSPIOQ-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H31N5O10P2/c1-5-28-34(26,29-6-2)22-18-20-16-15(17(25)21-18)19-11-23(16)14-9-12(24)13(33-14)10-32-35(27,30-7-3)31-8-4/h11-14,24H,5-10H2,1-4H3,(H2,20,21,22,25,26)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate?
[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate has a molecular weight of 539.42 g/mol, XLogP of 2.56, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate is sourced from PubChem (CID 135546258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).