2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron

C10H16N5O6P — CID 173361717

IUPAC2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
SMILESNc1nc2c(ncn2COC(CO)CCP(=O)([O-])[O-])c(=O)[nH]1.[H+].[H+]
InChIInChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)5-21-6(3-16)1-2-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)
InChIKeyQVNXYSKNFUJRMI-UHFFFAOYSA-N
MW333.24 g/mol
LogP-2.43
Rot. Bonds7

About 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron

2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron (PubChem CID 173361717) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron.

Molecular Properties

Compound Name2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
PubChem CID173361717
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
SMILESNc1nc2c(ncn2COC(CO)CCP(=O)([O-])[O-])c(=O)[nH]1.[H+].[H+]
InChIInChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)5-21-6(3-16)1-2-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)
InChIKeyQVNXYSKNFUJRMI-UHFFFAOYSA-N
XLogP-2.43
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 5-2.43
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

2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron?
The IUPAC name of 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron (CID 173361717) is 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron.
What is the SMILES notation for 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron?
The canonical SMILES for 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron is Nc1nc2c(ncn2COC(CO)CCP(=O)([O-])[O-])c(=O)[nH]1.[H+].[H+].
What is the InChIKey of 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron?
The InChIKey is QVNXYSKNFUJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)5-21-6(3-16)1-2-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17).
What are the key properties of 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron?
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron has a molecular weight of 333.24 g/mol, XLogP of -2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron is sourced from PubChem (CID 173361717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).