9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

C12H16N4O5S — CID 135965956

IUPAC9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O5S/c17-1-2-22-3-6-8(18)9(19)12(21-6)16-5-15-7-10(16)13-4-14-11(7)20/h4-6,8-9,12,17-19H,1-3H2,(H,13,14,20)/t6-,8-,9-,12-/m1/s1
InChIKeyXEFPSNCCUZFZKD-WOUKDFQISA-N
MW328.35 g/mol
LogP-1.54
Rot. Bonds5

About 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135965956) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135965956
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O5S/c17-1-2-22-3-6-8(18)9(19)12(21-6)16-5-15-7-10(16)13-4-14-11(7)20/h4-6,8-9,12,17-19H,1-3H2,(H,13,14,20)/t6-,8-,9-,12-/m1/s1
InChIKeyXEFPSNCCUZFZKD-WOUKDFQISA-N
XLogP-1.54
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135965956) is 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is XEFPSNCCUZFZKD-WOUKDFQISA-N. The full InChI is InChI=1S/C12H16N4O5S/c17-1-2-22-3-6-8(18)9(19)12(21-6)16-5-15-7-10(16)13-4-14-11(7)20/h4-6,8-9,12,17-19H,1-3H2,(H,13,14,20)/t6-,8-,9-,12-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 328.35 g/mol, XLogP of -1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).