(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C30H26N6O9-2 — CID 146026636

IUPAC(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCOc1nc2cccc(C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1
InChIInChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1
InChIKeyQUWFWLVOMRZLER-GMQKQUAPSA-L
MW614.57 g/mol
LogP-0.33
Rot. Bonds9

About (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 146026636) has the molecular formula C30H26N6O9-2 and a molecular weight of 614.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID146026636
Molecular FormulaC30H26N6O9-2
Molecular Weight614.57 g/mol
Exact Mass614.18
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCOc1nc2cccc(C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1
InChIInChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1
InChIKeyQUWFWLVOMRZLER-GMQKQUAPSA-L
XLogP-0.33
TPSA216.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 146026636) is (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CCOc1nc2cccc(C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is QUWFWLVOMRZLER-GMQKQUAPSA-L. The full InChI is InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 614.57 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 146026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).