[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

C11H18N4O9P2 — CID 135567203

IUPAC[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O
InChIInChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyUAIJWVVEDWVBMI-UHFFFAOYSA-N
MW412.23 g/mol
LogP-0.96
Rot. Bonds10

About [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (PubChem CID 135567203) has the molecular formula C11H18N4O9P2 and a molecular weight of 412.23 g/mol. Its IUPAC name is [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
PubChem CID135567203
Molecular FormulaC11H18N4O9P2
Molecular Weight412.23 g/mol
Exact Mass412.05
IUPAC Name[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O
InChIInChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyUAIJWVVEDWVBMI-UHFFFAOYSA-N
XLogP-0.96
TPSA197.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The IUPAC name of [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (CID 135567203) is [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The canonical SMILES for [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is O=c1[nH]cnc2c1ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O.
What is the InChIKey of [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The InChIKey is UAIJWVVEDWVBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid has a molecular weight of 412.23 g/mol, XLogP of -0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is sourced from PubChem (CID 135567203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).