(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C14H24N2O4 — CID 67206576

IUPAC(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCC(C)(C)CCc1cn2c(n1)C(O)[C@@H](O)C(O)C2CO
InChIInChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyCFJPBGQYMKXSJT-FYJQFVIDSA-N
MW284.36 g/mol
LogP0.16
Rot. Bonds3

About (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 67206576) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID67206576
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCC(C)(C)CCc1cn2c(n1)C(O)[C@@H](O)C(O)C2CO
InChIInChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyCFJPBGQYMKXSJT-FYJQFVIDSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,6R,7S,8S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11380575
2-(3,3-Dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 67206574
(5R,6R,7S,8S)-5-Hydroxymethyl-2-n-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11472439
5-(Hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 72974915
methyl 2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate
CID 11254281
2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 11402658
(6S,7S,8S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11521990
(6S,7S,8S)-3-(2-piperidin-2-ylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11630549
(6S,7S,8S)-2-(2-piperidin-2-ylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11652076
(6S,7S,8S)-2-(2-cyclohexylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 11680727
(5S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 67206577
(5R,6R,7R,8S)-5-(hydroxymethyl)-2,8-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7-diol
CID 71260895

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 67206576) is (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is CC(C)(C)CCc1cn2c(n1)C(O)[C@@H](O)C(O)C2CO.
What is the InChIKey of (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is CFJPBGQYMKXSJT-FYJQFVIDSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3/t9?,10?,11-,12?/m0/s1.
What are the key properties of (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 284.36 g/mol, XLogP of 0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(3,3-dimethylbutyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 67206576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).