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

C14H16N5O4P — CID 135974130

IUPAC2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-4,8H,5-7H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyHUKSVHVNPDSCKS-UHFFFAOYSA-N
MW349.29 g/mol
LogP0.47
Rot. Bonds5

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

2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid (PubChem CID 135974130) has the molecular formula C14H16N5O4P and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid
PubChem CID135974130
Molecular FormulaC14H16N5O4P
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC Name2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-4,8H,5-7H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyHUKSVHVNPDSCKS-UHFFFAOYSA-N
XLogP0.47
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-Amino-9-benzylguanine
CID 135408972
Mdl 74428
CID 135494321
[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135529934
8-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
7-Benzyl-2-methylamino-1,7-dihydro-purin-6-one
CID 135412450
1H-Purine-2,6-dione, 3,7-dihydro-7-(phenylmethyl)-1,3-dipropyl-
CID 11537163

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid (CID 135974130) is 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid is Nc1nc2c(ncn2Cc2ccccc2CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid?
The InChIKey is HUKSVHVNPDSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-4,8H,5-7H2,(H2,21,22,23)(H3,15,17,18,20).
What are the key properties of 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid?
2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid has a molecular weight of 349.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethylphosphonic acid is sourced from PubChem (CID 135974130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).