(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H29N3O8 — CID 102096135

IUPAC(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccnc2c1nc(C1CC1)n2Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H29N3O8/c1-15-12-13-31-27-21(15)32-26(18-10-11-18)33(27)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)29(39)41-30-24(36)22(34)23(35)25(40-30)28(37)38/h2-9,12-13,18,22-25,30,34-36H,10-11,14H2,1H3,(H,37,38)/t22-,23-,24+,25-,30-/m0/s1
InChIKeyFMHDZMONOGMGML-GDKWWRSKSA-N
MW559.58 g/mol
LogP2.38
Rot. Bonds7

About (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102096135) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102096135
Molecular FormulaC30H29N3O8
Molecular Weight559.58 g/mol
Exact Mass559.20
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccnc2c1nc(C1CC1)n2Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H29N3O8/c1-15-12-13-31-27-21(15)32-26(18-10-11-18)33(27)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)29(39)41-30-24(36)22(34)23(35)25(40-30)28(37)38/h2-9,12-13,18,22-25,30,34-36H,10-11,14H2,1H3,(H,37,38)/t22-,23-,24+,25-,30-/m0/s1
InChIKeyFMHDZMONOGMGML-GDKWWRSKSA-N
XLogP2.38
TPSA164.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102096135) is (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1ccnc2c1nc(C1CC1)n2Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FMHDZMONOGMGML-GDKWWRSKSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-15-12-13-31-27-21(15)32-26(18-10-11-18)33(27)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)29(39)41-30-24(36)22(34)23(35)25(40-30)28(37)38/h2-9,12-13,18,22-25,30,34-36H,10-11,14H2,1H3,(H,37,38)/t22-,23-,24+,25-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[4-[(2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102096135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).