7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione

C13H15N3O4S — CID 118004818

IUPAC7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESCc1cnc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1
InChIInChI=1S/C13H15N3O4S/c1-5-3-14-7-2-6(13(21)16-12(7)15-5)11-10(19)9(18)8(4-17)20-11/h2-3,8-11,17-19H,4H2,1H3,(H,15,16,21)/t8-,9?,10+,11+/m1/s1
InChIKeyPPQFWDMIZFYKCC-RRPPZXBKSA-N
MW309.35 g/mol
LogP0.15
Rot. Bonds2

About 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione

7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione (PubChem CID 118004818) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione.

Molecular Properties

Compound Name7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
PubChem CID118004818
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESCc1cnc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1
InChIInChI=1S/C13H15N3O4S/c1-5-3-14-7-2-6(13(21)16-12(7)15-5)11-10(19)9(18)8(4-17)20-11/h2-3,8-11,17-19H,4H2,1H3,(H,15,16,21)/t8-,9?,10+,11+/m1/s1
InChIKeyPPQFWDMIZFYKCC-RRPPZXBKSA-N
XLogP0.15
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione?
The IUPAC name of 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione (CID 118004818) is 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione.
What is the SMILES notation for 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione?
The canonical SMILES for 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione is Cc1cnc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1.
What is the InChIKey of 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione?
The InChIKey is PPQFWDMIZFYKCC-RRPPZXBKSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-5-3-14-7-2-6(13(21)16-12(7)15-5)11-10(19)9(18)8(4-17)20-11/h2-3,8-11,17-19H,4H2,1H3,(H,15,16,21)/t8-,9?,10+,11+/m1/s1.
What are the key properties of 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione?
7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione has a molecular weight of 309.35 g/mol, XLogP of 0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione is sourced from PubChem (CID 118004818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).