(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol

C13H19NO7 — CID 175410648

IUPAC(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](COc2cnc(C)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO7/c1-6-8(15)3-7(4-14-6)20-5-9-10(16)11(17)12(18)13(19-2)21-9/h3-4,9-13,15-18H,5H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWDVSPZUMBRLDNS-LBELIVKGSA-N
MW301.30 g/mol
LogP-1.07
Rot. Bonds4

About (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 175410648) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol
PubChem CID175410648
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](COc2cnc(C)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO7/c1-6-8(15)3-7(4-14-6)20-5-9-10(16)11(17)12(18)13(19-2)21-9/h3-4,9-13,15-18H,5H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWDVSPZUMBRLDNS-LBELIVKGSA-N
XLogP-1.07
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol (CID 175410648) is (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](COc2cnc(C)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is WDVSPZUMBRLDNS-LBELIVKGSA-N. The full InChI is InChI=1S/C13H19NO7/c1-6-8(15)3-7(4-14-6)20-5-9-10(16)11(17)12(18)13(19-2)21-9/h3-4,9-13,15-18H,5H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 301.30 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 175410648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).