[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Name: [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C39H51N15O25P4 — CID 136630272

IUPAC[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

SMILESCc1cn(C2C[C@@H](O)C(COP(=O)(O)O[C@@H]3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O

InChIInChI=1S/C39H51N15O25P4/c1-16-8-52(39(59)50-35(16)56)26-4-17(55)21(73-26)9-70-81(63,64)77-18-5-27(51-3-2-25(40)47-38(51)58)74-23(18)11-71-83(67,68)79-20-7-29(54-15-46-31-34(54)48-37(42)49-36(31)57)76-24(20)12-72-82(65,66)78-19-6-28(75-22(19)10-69-80(60,61)62)53-14-45-30-32(41)43-13-44-33(30)53/h2-3,8,13-15,17-24,26-29,55H,4-7,9-12H2,1H3,(H,63,64)(H,65,66)(H,67,68)(H2,40,47,58)(H2,41,43,44)(H,50,56,59)(H2,60,61,62)(H3,42,48,49,57)/t17-,18-,19-,20-,21?,22?,23?,24?,26?,27?,28?,29?/m1/s1

InChIKeyLHAUPFNESFKHGG-UTGAGHMBSA-N

MW1253.81 g/mol

LogP-2.05

Rot. Bonds22

About [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 136630272) has the molecular formula C39H51N15O25P4 and a molecular weight of 1253.81 g/mol. Its IUPAC name is [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name	[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID	136630272
Molecular Formula	C39H51N15O25P4
Molecular Weight	1253.81 g/mol
Exact Mass	1253.21
IUPAC Name	[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES	Cc1cn(C2C[C@@H](O)C(COP(=O)(O)O[C@@H]3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C39H51N15O25P4/c1-16-8-52(39(59)50-35(16)56)26-4-17(55)21(73-26)9-70-81(63,64)77-18-5-27(51-3-2-25(40)47-38(51)58)74-23(18)11-71-83(67,68)79-20-7-29(54-15-46-31-34(54)48-37(42)49-36(31)57)76-24(20)12-72-82(65,66)78-19-6-28(75-22(19)10-69-80(60,61)62)53-14-45-30-32(41)43-13-44-33(30)53/h2-3,8,13-15,17-24,26-29,55H,4-7,9-12H2,1H3,(H,63,64)(H,65,66)(H,67,68)(H2,40,47,58)(H2,41,43,44)(H,50,56,59)(H2,60,61,62)(H3,42,48,49,57)/t17-,18-,19-,20-,21?,22?,23?,24?,26?,27?,28?,29?/m1/s1
InChIKey	LHAUPFNESFKHGG-UTGAGHMBSA-N
XLogP	-2.05
TPSA	566.17 Å²
H-Bond Donors	11
H-Bond Acceptors	33
Rotatable Bonds	22
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.81
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Analyze [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 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

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 136630272) is [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is Cc1cn(C2C[C@@H](O)C(COP(=O)(O)O[C@@H]3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)O[C@@H]3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is LHAUPFNESFKHGG-UTGAGHMBSA-N. The full InChI is InChI=1S/C39H51N15O25P4/c1-16-8-52(39(59)50-35(16)56)26-4-17(55)21(73-26)9-70-81(63,64)77-18-5-27(51-3-2-25(40)47-38(51)58)74-23(18)11-71-83(67,68)79-20-7-29(54-15-46-31-34(54)48-37(42)49-36(31)57)76-24(20)12-72-82(65,66)78-19-6-28(75-22(19)10-69-80(60,61)62)53-14-45-30-32(41)43-13-44-33(30)53/h2-3,8,13-15,17-24,26-29,55H,4-7,9-12H2,1H3,(H,63,64)(H,65,66)(H,67,68)(H2,40,47,58)(H2,41,43,44)(H,50,56,59)(H2,60,61,62)(H3,42,48,49,57)/t17-,18-,19-,20-,21?,22?,23?,24?,26?,27?,28?,29?/m1/s1.

What are the key properties of [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

Where does this data come from?

All data for [(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(3R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 136630272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).