[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid

C14H16N5O5P — CID 135678236

IUPAC[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccc(COCP(=O)(O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-1-3-10(4-2-9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyBDJCZGILAAIKRO-UHFFFAOYSA-N
MW365.29 g/mol
LogP0.40
Rot. Bonds6

About [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid

[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid (PubChem CID 135678236) has the molecular formula C14H16N5O5P and a molecular weight of 365.29 g/mol. Its IUPAC name is [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
PubChem CID135678236
Molecular FormulaC14H16N5O5P
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC Name[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccc(COCP(=O)(O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-1-3-10(4-2-9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyBDJCZGILAAIKRO-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'}

Analyze [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid with MolForge

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Related Compounds

Ode-bn-pmeg
CID 135565845
Mdl 74428
CID 135494321
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135678238
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135678240
{2-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxy]-ethyl}-phosphonic acid
CID 135678242
{3-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-allyl}-phosphonic acid
CID 135678244
{3-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-propyl}-phosphonic acid
CID 135678246
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135778774
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135778776
{2-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-ethyl}-phosphonic acid
CID 135974130
[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1-fluoroethenyl]phosphonic acid
CID 135513959
{3-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxy]-propyl}-phosphonic acid
CID 135467788

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
The IUPAC name of [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid (CID 135678236) is [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid.
What is the SMILES notation for [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
The canonical SMILES for [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid is Nc1nc2c(ncn2Cc2ccc(COCP(=O)(O)O)cc2)c(=O)[nH]1.
What is the InChIKey of [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
The InChIKey is BDJCZGILAAIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-1-3-10(4-2-9)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 [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid?
[4-[(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 [4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid is sourced from PubChem (CID 135678236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).