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

C11H19N5O9P2 — CID 135566801

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
InChIKeyVGXYLSOVNUSSKA-UHFFFAOYSA-N
MW427.25 g/mol
LogP-1.38
Rot. Bonds10

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

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (PubChem CID 135566801) has the molecular formula C11H19N5O9P2 and a molecular weight of 427.25 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
PubChem CID135566801
Molecular FormulaC11H19N5O9P2
Molecular Weight427.25 g/mol
Exact Mass427.07
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
InChIKeyVGXYLSOVNUSSKA-UHFFFAOYSA-N
XLogP-1.38
TPSA223.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (CID 135566801) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is Nc1nc2c(ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The InChIKey is VGXYLSOVNUSSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid has a molecular weight of 427.25 g/mol, XLogP of -1.38, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is sourced from PubChem (CID 135566801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).