2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one

C15H16FN5O4S — CID 151381849

IUPAC2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2Cc1cccs1
InChIInChI=1S/C15H16FN5O4S/c16-10-9(6-22)25-13(11(10)23)21-12-8(4-18-14(17)19-12)20(15(21)24)5-7-2-1-3-26-7/h1-4,9-11,13,22-23H,5-6H2,(H2,17,18,19)/t9-,10-,11-,13-/m1/s1
InChIKeyOSOPAGSARCIXFQ-PRULPYPASA-N
MW381.39 g/mol
LogP-0.13
Rot. Bonds4

About 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one

2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one (PubChem CID 151381849) has the molecular formula C15H16FN5O4S and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
PubChem CID151381849
Molecular FormulaC15H16FN5O4S
Molecular Weight381.39 g/mol
Exact Mass381.09
IUPAC Name2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2Cc1cccs1
InChIInChI=1S/C15H16FN5O4S/c16-10-9(6-22)25-13(11(10)23)21-12-8(4-18-14(17)19-12)20(15(21)24)5-7-2-1-3-26-7/h1-4,9-11,13,22-23H,5-6H2,(H2,17,18,19)/t9-,10-,11-,13-/m1/s1
InChIKeyOSOPAGSARCIXFQ-PRULPYPASA-N
XLogP-0.13
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
CID 151949815
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100761
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283052
1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione
CID 153283002
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
CID 175101203
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283024
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
1-[(2R,3S,4R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 174232688

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one?
The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one (CID 151381849) is 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2Cc1cccs1.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one?
The InChIKey is OSOPAGSARCIXFQ-PRULPYPASA-N. The full InChI is InChI=1S/C15H16FN5O4S/c16-10-9(6-22)25-13(11(10)23)21-12-8(4-18-14(17)19-12)20(15(21)24)5-7-2-1-3-26-7/h1-4,9-11,13,22-23H,5-6H2,(H2,17,18,19)/t9-,10-,11-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one?
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one has a molecular weight of 381.39 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one is sourced from PubChem (CID 151381849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).