2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one

C11H14FN5O2 — CID 135468005

IUPAC2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
SMILESC[C@@]1(F)[C@@H](CO)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H14FN5O2/c1-11(12)5(3-18)2-6(11)17-4-14-7-8(17)15-10(13)16-9(7)19/h4-6,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,6-,11-/m1/s1
InChIKeyJCZSGVOCPQVQMO-WHHMAUIRSA-N
MW267.26 g/mol
LogP-0.02
Rot. Bonds2

About 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one

2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one (PubChem CID 135468005) has the molecular formula C11H14FN5O2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
PubChem CID135468005
Molecular FormulaC11H14FN5O2
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Name2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
SMILESC[C@@]1(F)[C@@H](CO)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H14FN5O2/c1-11(12)5(3-18)2-6(11)17-4-14-7-8(17)15-10(13)16-9(7)19/h4-6,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,6-,11-/m1/s1
InChIKeyJCZSGVOCPQVQMO-WHHMAUIRSA-N
XLogP-0.02
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[(1R,4S)-2-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135424607
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;ethane
CID 143150519

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one (CID 135468005) is 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one is C[C@@]1(F)[C@@H](CO)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one?
The InChIKey is JCZSGVOCPQVQMO-WHHMAUIRSA-N. The full InChI is InChI=1S/C11H14FN5O2/c1-11(12)5(3-18)2-6(11)17-4-14-7-8(17)15-10(13)16-9(7)19/h4-6,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,6-,11-/m1/s1.
What are the key properties of 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one?
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one has a molecular weight of 267.26 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one is sourced from PubChem (CID 135468005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).