3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione

C14H16N2O4S — CID 118005077

IUPAC3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
SMILESCc1ccc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1
InChIInChI=1S/C14H16N2O4S/c1-6-2-3-7-4-8(14(21)16-13(7)15-6)12-11(19)10(18)9(5-17)20-12/h2-4,9-12,17-19H,5H2,1H3,(H,15,16,21)/t9-,10?,11+,12+/m1/s1
InChIKeyIEFGPVVHAQVLDO-VIVKNYSDSA-N
MW308.36 g/mol
LogP0.75
Rot. Bonds2

About 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione

3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione (PubChem CID 118005077) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione.

Molecular Properties

Compound Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
PubChem CID118005077
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
SMILESCc1ccc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1
InChIInChI=1S/C14H16N2O4S/c1-6-2-3-7-4-8(14(21)16-13(7)15-6)12-11(19)10(18)9(5-17)20-12/h2-4,9-12,17-19H,5H2,1H3,(H,15,16,21)/t9-,10?,11+,12+/m1/s1
InChIKeyIEFGPVVHAQVLDO-VIVKNYSDSA-N
XLogP0.75
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione?
The IUPAC name of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione (CID 118005077) is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione.
What is the SMILES notation for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione?
The canonical SMILES for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione is Cc1ccc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)[nH]c2n1.
What is the InChIKey of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione?
The InChIKey is IEFGPVVHAQVLDO-VIVKNYSDSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-6-2-3-7-4-8(14(21)16-13(7)15-6)12-11(19)10(18)9(5-17)20-12/h2-4,9-12,17-19H,5H2,1H3,(H,15,16,21)/t9-,10?,11+,12+/m1/s1.
What are the key properties of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione?
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione has a molecular weight of 308.36 g/mol, XLogP of 0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione is sourced from PubChem (CID 118005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).