2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one

C11H12N5O4P — CID 139474356

IUPAC2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2/C=C2/C[C@]2(CO)COP=O)c(=O)[nH]1
InChIInChI=1S/C11H12N5O4P/c12-10-14-8-7(9(18)15-10)13-5-16(8)2-6-1-11(6,3-17)4-20-21-19/h2,5,17H,1,3-4H2,(H3,12,14,15,18)/b6-2-/t11-/m0/s1
InChIKeyHIMNLLUJURPOPZ-ZYVOWACSSA-N
MW309.22 g/mol
LogP0.15
Rot. Bonds5

About 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one

2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one (PubChem CID 139474356) has the molecular formula C11H12N5O4P and a molecular weight of 309.22 g/mol. Its IUPAC name is 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
PubChem CID139474356
Molecular FormulaC11H12N5O4P
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Name2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2/C=C2/C[C@]2(CO)COP=O)c(=O)[nH]1
InChIInChI=1S/C11H12N5O4P/c12-10-14-8-7(9(18)15-10)13-5-16(8)2-6-1-11(6,3-17)4-20-21-19/h2,5,17H,1,3-4H2,(H3,12,14,15,18)/b6-2-/t11-/m0/s1
InChIKeyHIMNLLUJURPOPZ-ZYVOWACSSA-N
XLogP0.15
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphorosooxymethyl)cyclopropyl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153340847
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467278
[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135483508
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135454942
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
2-amino-9-[(E)-[(2R)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135856560
2-amino-9-[(E)-[(2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropylidene]methyl]-1H-purin-6-one
CID 135885178
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135511266
(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
CID 155409816
[(2Z)-2-[(2-amino-6-methylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 70696460
2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155409780

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one (CID 139474356) is 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one is Nc1nc2c(ncn2/C=C2/C[C@]2(CO)COP=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The InChIKey is HIMNLLUJURPOPZ-ZYVOWACSSA-N. The full InChI is InChI=1S/C11H12N5O4P/c12-10-14-8-7(9(18)15-10)13-5-16(8)2-6-1-11(6,3-17)4-20-21-19/h2,5,17H,1,3-4H2,(H3,12,14,15,18)/b6-2-/t11-/m0/s1.
What are the key properties of 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one has a molecular weight of 309.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one is sourced from PubChem (CID 139474356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).