2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one

C11H13F2N5O3 — CID 135966920

IUPAC2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2C[C@@](F)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIInChI=1S/C11H13F2N5O3/c12-5-4(1-11(13,2-19)7(5)20)18-3-15-6-8(18)16-10(14)17-9(6)21/h3-5,7,19-20H,1-2H2,(H3,14,16,17,21)/t4-,5-,7+,11-/m1/s1
InChIKeyWNUPYDKXYLCRHE-OPKQNHKKSA-N
MW301.25 g/mol
LogP-0.95
Rot. Bonds2

About 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one

2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one (PubChem CID 135966920) has the molecular formula C11H13F2N5O3 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
PubChem CID135966920
Molecular FormulaC11H13F2N5O3
Molecular Weight301.25 g/mol
Exact Mass301.10
IUPAC Name2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2C[C@@](F)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIInChI=1S/C11H13F2N5O3/c12-5-4(1-11(13,2-19)7(5)20)18-3-15-6-8(18)16-10(14)17-9(6)21/h3-5,7,19-20H,1-2H2,(H3,14,16,17,21)/t4-,5-,7+,11-/m1/s1
InChIKeyWNUPYDKXYLCRHE-OPKQNHKKSA-N
XLogP-0.95
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
CID 139473656
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one (CID 135966920) is 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2C[C@@](F)(CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The InChIKey is WNUPYDKXYLCRHE-OPKQNHKKSA-N. The full InChI is InChI=1S/C11H13F2N5O3/c12-5-4(1-11(13,2-19)7(5)20)18-3-15-6-8(18)16-10(14)17-9(6)21/h3-5,7,19-20H,1-2H2,(H3,14,16,17,21)/t4-,5-,7+,11-/m1/s1.
What are the key properties of 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one has a molecular weight of 301.25 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 135966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).