3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one

C15H18N2O5 — CID 118004864

IUPAC3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
SMILESCc1cc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)[nH]c2nc1C
InChIInChI=1S/C15H18N2O5/c1-6-3-8-4-9(15(21)17-14(8)16-7(6)2)13-12(20)11(19)10(5-18)22-13/h3-4,10-13,18-20H,5H2,1-2H3,(H,16,17,21)/t10-,11?,12+,13+/m1/s1
InChIKeyKTJFPXHRDWMWKA-DMPSADRZSA-N
MW306.32 g/mol
LogP-0.31
Rot. Bonds2

About 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one

3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one (PubChem CID 118004864) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
PubChem CID118004864
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
SMILESCc1cc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)[nH]c2nc1C
InChIInChI=1S/C15H18N2O5/c1-6-3-8-4-9(15(21)17-14(8)16-7(6)2)13-12(20)11(19)10(5-18)22-13/h3-4,10-13,18-20H,5H2,1-2H3,(H,16,17,21)/t10-,11?,12+,13+/m1/s1
InChIKeyKTJFPXHRDWMWKA-DMPSADRZSA-N
XLogP-0.31
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-6,7-dimethyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one (CID 118004864) is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one is Cc1cc2cc([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)[nH]c2nc1C.
What is the InChIKey of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one?
The InChIKey is KTJFPXHRDWMWKA-DMPSADRZSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-6-3-8-4-9(15(21)17-14(8)16-7(6)2)13-12(20)11(19)10(5-18)22-13/h3-4,10-13,18-20H,5H2,1-2H3,(H,16,17,21)/t10-,11?,12+,13+/m1/s1.
What are the key properties of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one?
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one has a molecular weight of 306.32 g/mol, XLogP of -0.31, 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]-6,7-dimethyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118004864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).