benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate

C20H15N5O4 — CID 175814520

IUPACbenzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(C(=O)c1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H15N5O4/c26-17-15-16(22-12-21-15)23-19(24-17)25(18(27)14-9-5-2-6-10-14)20(28)29-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,21,22,23,24,26)
InChIKeyXEKSWHLGKBLNHS-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.63
Rot. Bonds4

About benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate

benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate (PubChem CID 175814520) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
PubChem CID175814520
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Namebenzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(C(=O)c1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H15N5O4/c26-17-15-16(22-12-21-15)23-19(24-17)25(18(27)14-9-5-2-6-10-14)20(28)29-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,21,22,23,24,26)
InChIKeyXEKSWHLGKBLNHS-UHFFFAOYSA-N
XLogP2.63
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one
CID 141084807
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(methoxymethyl)-1,7-dihydropurin-6-one
CID 150327797
7H-purin-6-ylmethyl benzoate
CID 11288261
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate?
The IUPAC name of benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate (CID 175814520) is benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate.
What is the SMILES notation for benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate?
The canonical SMILES for benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate is O=C(OCc1ccccc1)N(C(=O)c1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate?
The InChIKey is XEKSWHLGKBLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-17-15-16(22-12-21-15)23-19(24-17)25(18(27)14-9-5-2-6-10-14)20(28)29-11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,21,22,23,24,26).
What are the key properties of benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate?
benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate has a molecular weight of 389.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate is sourced from PubChem (CID 175814520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).