[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate

C13H13N5O5P- — CID 135778775

IUPAC[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
SMILESNc1nc2c(ncn2Cc2cccc(OCP(=O)([O-])O)c2)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)/p-1
InChIKeyWXZSLCNKZFORPD-UHFFFAOYSA-M
MW350.25 g/mol
LogP-0.37
Rot. Bonds5

About [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate

[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate (PubChem CID 135778775) has the molecular formula C13H13N5O5P- and a molecular weight of 350.25 g/mol. Its IUPAC name is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate.

Molecular Properties

Compound Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
PubChem CID135778775
Molecular FormulaC13H13N5O5P-
Molecular Weight350.25 g/mol
Exact Mass350.07
IUPAC Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
SMILESNc1nc2c(ncn2Cc2cccc(OCP(=O)([O-])O)c2)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)/p-1
InChIKeyWXZSLCNKZFORPD-UHFFFAOYSA-M
XLogP-0.37
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135528772
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
CID 136934341
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate?
The IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate (CID 135778775) is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate.
What is the SMILES notation for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate?
The canonical SMILES for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate is Nc1nc2c(ncn2Cc2cccc(OCP(=O)([O-])O)c2)c(=O)[nH]1.
What is the InChIKey of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate?
The InChIKey is WXZSLCNKZFORPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)/p-1.
What are the key properties of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate?
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate has a molecular weight of 350.25 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate is sourced from PubChem (CID 135778775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).