methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate

C25H24N6O4 — CID 134276550

IUPACmethyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[nH]c2c1
InChIInChI=1S/C25H24N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16,25,34H,8-9,12-13H2,1H3,(H,26,27)(H,29,32)
InChIKeyAAUNYDJIDJOPGJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.17
Rot. Bonds6

About methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 134276550) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
PubChem CID134276550
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Namemethyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[nH]c2c1
InChIInChI=1S/C25H24N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16,25,34H,8-9,12-13H2,1H3,(H,26,27)(H,29,32)
InChIKeyAAUNYDJIDJOPGJ-UHFFFAOYSA-N
XLogP2.17
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate (CID 134276550) is methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is AAUNYDJIDJOPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16,25,34H,8-9,12-13H2,1H3,(H,26,27)(H,29,32).
What are the key properties of methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 134276550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).