2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one

C10H9F2N5O2 — CID 135511266

IUPAC2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2/C=C2\[C@H](CO)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H9F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h1,3,5,18H,2H2,(H3,13,15,16,19)/b4-1+/t5-/m0/s1
InChIKeyBNLYXMYAPIIWSK-DEDQZNCWSA-N
MW269.21 g/mol
LogP-0.20
Rot. Bonds2

About 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one

2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one (PubChem CID 135511266) has the molecular formula C10H9F2N5O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
PubChem CID135511266
Molecular FormulaC10H9F2N5O2
Molecular Weight269.21 g/mol
Exact Mass269.07
IUPAC Name2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2/C=C2\[C@H](CO)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H9F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h1,3,5,18H,2H2,(H3,13,15,16,19)/b4-1+/t5-/m0/s1
InChIKeyBNLYXMYAPIIWSK-DEDQZNCWSA-N
XLogP-0.20
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one with MolForge

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Related Compounds

[(3Z)-3-[(2-amino-6-chloropurin-9-yl)methylidene]-2,2-difluorocyclopropyl]methanol
CID 11087436
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-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 135856504
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
[(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]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one (CID 135511266) is 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one is Nc1nc2c(ncn2/C=C2\[C@H](CO)C2(F)F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
The InChIKey is BNLYXMYAPIIWSK-DEDQZNCWSA-N. The full InChI is InChI=1S/C10H9F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h1,3,5,18H,2H2,(H3,13,15,16,19)/b4-1+/t5-/m0/s1.
What are the key properties of 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one?
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one has a molecular weight of 269.21 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one is sourced from PubChem (CID 135511266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).