(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol

C28H29N3O5 — CID 136630868

IUPAC(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESCC(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C28H29N3O5/c1-19(27-29-17-23(30-27)25(34)26(35)24(33)18-32)31-36-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,32-35H,18H2,1H3,(H,29,30)/t24-,25-,26-/m1/s1
InChIKeyDWQNQOMNCUOJIH-TWJOJJKGSA-N
MW487.56 g/mol
LogP2.89
Rot. Bonds10

About (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol

(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (PubChem CID 136630868) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
PubChem CID136630868
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESCC(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C28H29N3O5/c1-19(27-29-17-23(30-27)25(34)26(35)24(33)18-32)31-36-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,32-35H,18H2,1H3,(H,29,30)/t24-,25-,26-/m1/s1
InChIKeyDWQNQOMNCUOJIH-TWJOJJKGSA-N
XLogP2.89
TPSA131.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (CID 136630868) is (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is CC(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.
What is the InChIKey of (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The InChIKey is DWQNQOMNCUOJIH-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-19(27-29-17-23(30-27)25(34)26(35)24(33)18-32)31-36-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,32-35H,18H2,1H3,(H,29,30)/t24-,25-,26-/m1/s1.
What are the key properties of (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol has a molecular weight of 487.56 g/mol, XLogP of 2.89, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[2-(C-methyl-N-trityloxycarbonimidoyl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 136630868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).