[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid

C14H16N5O5P — CID 135778774

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-3-1-2-4-10(9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyRYAOETKMBTVUJO-UHFFFAOYSA-N
MW365.29 g/mol
LogP0.40
Rot. Bonds6

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid (PubChem CID 135778774) has the molecular formula C14H16N5O5P and a molecular weight of 365.29 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
PubChem CID135778774
Molecular FormulaC14H16N5O5P
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2COCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-3-1-2-4-10(9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyRYAOETKMBTVUJO-UHFFFAOYSA-N
XLogP0.40
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]phenyl]methoxymethylphosphonic acid?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid (CID 135778774) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid is Nc1nc2c(ncn2Cc2ccccc2COCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
The InChIKey is RYAOETKMBTVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-3-1-2-4-10(9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid has a molecular weight of 365.29 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid is sourced from PubChem (CID 135778774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).