2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one

C10H12FN5O2S — CID 135399651

IUPAC2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
SMILESC[C@]1(F)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H12FN5O2S/c1-10(11)4(2-17)19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10+/m1/s1
InChIKeyUAABNDBCXJTYFD-DMDFKKBHSA-N
MW285.30 g/mol
LogP0.04
Rot. Bonds2

About 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one (PubChem CID 135399651) has the molecular formula C10H12FN5O2S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
PubChem CID135399651
Molecular FormulaC10H12FN5O2S
Molecular Weight285.30 g/mol
Exact Mass285.07
IUPAC Name2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
SMILESC[C@]1(F)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H12FN5O2S/c1-10(11)4(2-17)19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10+/m1/s1
InChIKeyUAABNDBCXJTYFD-DMDFKKBHSA-N
XLogP0.04
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
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-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;ethane
CID 143150519
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
CID 135471398
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one (CID 135399651) is 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one is C[C@]1(F)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The InChIKey is UAABNDBCXJTYFD-DMDFKKBHSA-N. The full InChI is InChI=1S/C10H12FN5O2S/c1-10(11)4(2-17)19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10+/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one has a molecular weight of 285.30 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).