[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate

C8H10N5O6P-2 — CID 176583496

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
SMILESNc1nc2c(ncn2CC(O)COP(=O)([O-])[O-])c(=O)[nH]1
InChIInChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)12-8)10-3-13(6)1-4(14)2-19-20(16,17)18/h3-4,14H,1-2H2,(H2,16,17,18)(H3,9,11,12,15)/p-2
InChIKeyRFPODYUIIQSFDZ-UHFFFAOYSA-L
MW303.17 g/mol
LogP-3.09
Rot. Bonds5

About [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate (PubChem CID 176583496) has the molecular formula C8H10N5O6P-2 and a molecular weight of 303.17 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
PubChem CID176583496
Molecular FormulaC8H10N5O6P-2
Molecular Weight303.17 g/mol
Exact Mass303.04
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
SMILESNc1nc2c(ncn2CC(O)COP(=O)([O-])[O-])c(=O)[nH]1
InChIInChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)12-8)10-3-13(6)1-4(14)2-19-20(16,17)18/h3-4,14H,1-2H2,(H2,16,17,18)(H3,9,11,12,15)/p-2
InChIKeyRFPODYUIIQSFDZ-UHFFFAOYSA-L
XLogP-3.09
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 5-3.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034
[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)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
[(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)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate (CID 176583496) is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate is Nc1nc2c(ncn2CC(O)COP(=O)([O-])[O-])c(=O)[nH]1.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate?
The InChIKey is RFPODYUIIQSFDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)12-8)10-3-13(6)1-4(14)2-19-20(16,17)18/h3-4,14H,1-2H2,(H2,16,17,18)(H3,9,11,12,15)/p-2.
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate?
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate has a molecular weight of 303.17 g/mol, XLogP of -3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate is sourced from PubChem (CID 176583496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).