2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one

C12H14FN5O4 — CID 139473656

IUPAC2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@](CO)(CF)C2=O)c(=O)[nH]1
InChIInChI=1S/C12H14FN5O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1-3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1
InChIKeyUKPUVDZCHBZEFR-AWXIBCPOSA-N
MW311.27 g/mol
LogP-1.48
Rot. Bonds3

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

2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one (PubChem CID 139473656) has the molecular formula C12H14FN5O4 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
PubChem CID139473656
Molecular FormulaC12H14FN5O4
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@](CO)(CF)C2=O)c(=O)[nH]1
InChIInChI=1S/C12H14FN5O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1-3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1
InChIKeyUKPUVDZCHBZEFR-AWXIBCPOSA-N
XLogP-1.48
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
CID 139473895
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one
CID 153430062
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-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1R,4S)-2-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135424607
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one (CID 139473656) is 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@](CO)(CF)C2=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one?
The InChIKey is UKPUVDZCHBZEFR-AWXIBCPOSA-N. The full InChI is InChI=1S/C12H14FN5O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1-3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1.
What are the key properties of 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one?
2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one has a molecular weight of 311.27 g/mol, XLogP of -1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 139473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).