[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid

C10H16N5O5P — CID 136635852

IUPAC[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
SMILESC[C@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H16N5O5P/c1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m0/s1
InChIKeyRAFRKTDQAZFKSD-LURJTMIESA-N
MW317.24 g/mol
LogP-0.51
Rot. Bonds6

About [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid

[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid (PubChem CID 136635852) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid.

Molecular Properties

Compound Name[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
PubChem CID136635852
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
SMILESC[C@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H16N5O5P/c1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m0/s1
InChIKeyRAFRKTDQAZFKSD-LURJTMIESA-N
XLogP-0.51
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.51
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

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 160660124
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 137046969
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
CID 173340491
[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 158238317
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid?
The IUPAC name of [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid (CID 136635852) is [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid.
What is the SMILES notation for [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid?
The canonical SMILES for [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid is C[C@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid?
The InChIKey is RAFRKTDQAZFKSD-LURJTMIESA-N. The full InChI is InChI=1S/C10H16N5O5P/c1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m0/s1.
What are the key properties of [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid?
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid is sourced from PubChem (CID 136635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).