[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid

C14H16N5O4PS — CID 135494363

IUPAC[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(CSCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C14H16N5O4PS/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-2-1-3-10(4-9)6-25-8-24(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyFOFBSKVVLYSISQ-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.12
Rot. Bonds6

About [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid

[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid (PubChem CID 135494363) has the molecular formula C14H16N5O4PS and a molecular weight of 381.35 g/mol. Its IUPAC name is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid
PubChem CID135494363
Molecular FormulaC14H16N5O4PS
Molecular Weight381.35 g/mol
Exact Mass381.07
IUPAC Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(CSCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C14H16N5O4PS/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-2-1-3-10(4-9)6-25-8-24(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyFOFBSKVVLYSISQ-UHFFFAOYSA-N
XLogP1.12
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.12
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

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-((2-Methoxyethyl)thio)-3-ME-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153010
3-methyl-8-((3-methylbenzyl)thio)-7-pentyl-1H-purine-2,6(3H,7H)-dione
CID 3771553
7-Benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
CID 2987685
7-Benzyl-2-methylamino-1,7-dihydro-purin-6-one
CID 135412450
[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-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-ethyl}-phosphonic acid
CID 135974130

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid?
The IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid (CID 135494363) is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid.
What is the SMILES notation for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid?
The canonical SMILES for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid is Nc1nc2c(ncn2Cc2cccc(CSCP(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid?
The InChIKey is FOFBSKVVLYSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O4PS/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-2-1-3-10(4-9)6-25-8-24(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20).
What are the key properties of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid?
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid has a molecular weight of 381.35 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methylsulfanylmethylphosphonic acid is sourced from PubChem (CID 135494363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).