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

C13H14N5O5P — CID 135678238

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-3-1-2-4-9(8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyAFCDMNPLNJGIQN-UHFFFAOYSA-N
MW351.26 g/mol
LogP0.26
Rot. Bonds5

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

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid (PubChem CID 135678238) has the molecular formula C13H14N5O5P and a molecular weight of 351.26 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
PubChem CID135678238
Molecular FormulaC13H14N5O5P
Molecular Weight351.26 g/mol
Exact Mass351.07
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-3-1-2-4-9(8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyAFCDMNPLNJGIQN-UHFFFAOYSA-N
XLogP0.26
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Propoxyphenyl)-6-purinone
CID 135529458
8-(2-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 9994131
[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
2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
CID 135757341
[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-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}-1,9-dihydro-6H-purin-6-one
CID 135874482
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)-N-(4-methoxybenzyl)acetamide
CID 1090694
8-bromo-7-(4-methoxyphenethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3527219
1-(4-methoxybenzyl)-8-[(3-methoxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3813548
9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16755701

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid (CID 135678238) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid is Nc1nc2c(ncn2Cc2ccccc2OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The InChIKey is AFCDMNPLNJGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-3-1-2-4-9(8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid has a molecular weight of 351.26 g/mol, XLogP of 0.26, 5 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]phenoxy]methylphosphonic acid is sourced from PubChem (CID 135678238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).