[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

C11H15N5O9P2-2 — CID 24867852

IUPAC[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O1
InChIInChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1
InChIKeyCCPLITQNIFLYQB-XLPZGREQSA-L
MW423.22 g/mol
LogP-1.52
Rot. Bonds7

About [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 24867852) has the molecular formula C11H15N5O9P2-2 and a molecular weight of 423.22 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID24867852
Molecular FormulaC11H15N5O9P2-2
Molecular Weight423.22 g/mol
Exact Mass423.04
IUPAC Name[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O1
InChIInChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1
InChIKeyCCPLITQNIFLYQB-XLPZGREQSA-L
XLogP-1.52
TPSA204.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl 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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 24867852) is [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O1.
What is the InChIKey of [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is CCPLITQNIFLYQB-XLPZGREQSA-L. The full InChI is InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 423.22 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 24867852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).