[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate

C9H14N5O6P — CID 167444418

IUPAC[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
SMILESCNc1nc2c(ncn2CC(O)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c1-10-9-12-7-6(8(16)13-9)11-4-14(7)2-5(15)3-20-21(17,18)19/h4-5,15H,2-3H2,1H3,(H2,17,18,19)(H2,10,12,13,16)
InChIKeySKKJCVLFNVFRDD-UHFFFAOYSA-N
MW319.21 g/mol
LogP-1.37
Rot. Bonds6

About [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate

[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate (PubChem CID 167444418) has the molecular formula C9H14N5O6P and a molecular weight of 319.21 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
PubChem CID167444418
Molecular FormulaC9H14N5O6P
Molecular Weight319.21 g/mol
Exact Mass319.07
IUPAC Name[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
SMILESCNc1nc2c(ncn2CC(O)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c1-10-9-12-7-6(8(16)13-9)11-4-14(7)2-5(15)3-20-21(17,18)19/h4-5,15H,2-3H2,1H3,(H2,17,18,19)(H2,10,12,13,16)
InChIKeySKKJCVLFNVFRDD-UHFFFAOYSA-N
XLogP-1.37
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
CID 135600907
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate?
The IUPAC name of [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate (CID 167444418) is [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate is CNc1nc2c(ncn2CC(O)COP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate?
The InChIKey is SKKJCVLFNVFRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O6P/c1-10-9-12-7-6(8(16)13-9)11-4-14(7)2-5(15)3-20-21(17,18)19/h4-5,15H,2-3H2,1H3,(H2,17,18,19)(H2,10,12,13,16).
What are the key properties of [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate?
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate has a molecular weight of 319.21 g/mol, XLogP of -1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 167444418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).