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

C28H28N4O5 — CID 136638431

IUPAC(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol
SMILESC/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](N=O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C28H28N4O5/c1-19(27-29-17-23(30-27)25(31-36)26(35)24(34)18-33)32-37-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,33-35H,18H2,1H3,(H,29,30)/b32-19+/t24-,25-,26-/m1/s1
InChIKeyAIJKWBNMUAKYAU-GCUPICFOSA-N
MW500.56 g/mol
LogP3.66
Rot. Bonds11

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

(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol (PubChem CID 136638431) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol
PubChem CID136638431
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol
SMILESC/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](N=O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C28H28N4O5/c1-19(27-29-17-23(30-27)25(31-36)26(35)24(34)18-33)32-37-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,33-35H,18H2,1H3,(H,29,30)/b32-19+/t24-,25-,26-/m1/s1
InChIKeyAIJKWBNMUAKYAU-GCUPICFOSA-N
XLogP3.66
TPSA140.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol?
The IUPAC name of (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol (CID 136638431) is (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol.
What is the SMILES notation for (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol?
The canonical SMILES for (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol is C/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ncc([C@@H](N=O)[C@H](O)[C@H](O)CO)[nH]1.
What is the InChIKey of (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol?
The InChIKey is AIJKWBNMUAKYAU-GCUPICFOSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-19(27-29-17-23(30-27)25(31-36)26(35)24(34)18-33)32-37-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24-26,33-35H,18H2,1H3,(H,29,30)/b32-19+/t24-,25-,26-/m1/s1.
What are the key properties of (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol?
(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol has a molecular weight of 500.56 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol is sourced from PubChem (CID 136638431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).