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

C14H20N4O4S — CID 135600311

IUPAC9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N4O4S/c1-7(2)3-23-4-8-10(19)11(20)14(22-8)18-6-17-9-12(18)15-5-16-13(9)21/h5-8,10-11,14,19-20H,3-4H2,1-2H3,(H,15,16,21)/t8-,10-,11-,14-/m1/s1
InChIKeyCMFIWMWBTZQTQH-IDTAVKCVSA-N
MW340.41 g/mol
LogP0.13
Rot. Bonds5

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

9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135600311) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135600311
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N4O4S/c1-7(2)3-23-4-8-10(19)11(20)14(22-8)18-6-17-9-12(18)15-5-16-13(9)21/h5-8,10-11,14,19-20H,3-4H2,1-2H3,(H,15,16,21)/t8-,10-,11-,14-/m1/s1
InChIKeyCMFIWMWBTZQTQH-IDTAVKCVSA-N
XLogP0.13
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135600311) is 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is CC(C)CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is CMFIWMWBTZQTQH-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-7(2)3-23-4-8-10(19)11(20)14(22-8)18-6-17-9-12(18)15-5-16-13(9)21/h5-8,10-11,14,19-20H,3-4H2,1-2H3,(H,15,16,21)/t8-,10-,11-,14-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 340.41 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135600311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).