2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one

C10H12FN5O4S — CID 163283558

IUPAC2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](S)[C@]2(O)F)c(=O)[nH]1
InChIInChI=1S/C10H12FN5O4S/c11-10(19)5(21)3(1-17)20-8(10)16-2-13-4-6(16)14-9(12)15-7(4)18/h2-3,5,8,17,19,21H,1H2,(H3,12,14,15,18)/t3-,5-,8-,10-/m1/s1
InChIKeyKFQRPINHXXFLAK-AEHJODJJSA-N
MW317.30 g/mol
LogP-1.45
Rot. Bonds2

About 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one (PubChem CID 163283558) has the molecular formula C10H12FN5O4S and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
PubChem CID163283558
Molecular FormulaC10H12FN5O4S
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](S)[C@]2(O)F)c(=O)[nH]1
InChIInChI=1S/C10H12FN5O4S/c11-10(19)5(21)3(1-17)20-8(10)16-2-13-4-6(16)14-9(12)15-7(4)18/h2-3,5,8,17,19,21H,1H2,(H3,12,14,15,18)/t3-,5-,8-,10-/m1/s1
InChIKeyKFQRPINHXXFLAK-AEHJODJJSA-N
XLogP-1.45
TPSA139.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
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
2-amino-9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 141262048
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
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
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one (CID 163283558) is 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](S)[C@]2(O)F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is KFQRPINHXXFLAK-AEHJODJJSA-N. The full InChI is InChI=1S/C10H12FN5O4S/c11-10(19)5(21)3(1-17)20-8(10)16-2-13-4-6(16)14-9(12)15-7(4)18/h2-3,5,8,17,19,21H,1H2,(H3,12,14,15,18)/t3-,5-,8-,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 317.30 g/mol, XLogP of -1.45, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 163283558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).