2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid

C21H17N5O5 — CID 135616176

IUPAC2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OC(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C21H17N5O5/c27-15(28)11-26-12-22-16-18(26)23-20(24-19(16)29)25-21(30)31-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H,27,28)(H2,23,24,25,29,30)
InChIKeyJGZVALGHHYRQFC-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid

2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid (PubChem CID 135616176) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid
PubChem CID135616176
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OC(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C21H17N5O5/c27-15(28)11-26-12-22-16-18(26)23-20(24-19(16)29)25-21(30)31-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H,27,28)(H2,23,24,25,29,30)
InChIKeyJGZVALGHHYRQFC-UHFFFAOYSA-N
XLogP2.54
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid?
The IUPAC name of 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid (CID 135616176) is 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OC(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid?
The InChIKey is JGZVALGHHYRQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c27-15(28)11-26-12-22-16-18(26)23-20(24-19(16)29)25-21(30)31-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H,27,28)(H2,23,24,25,29,30).
What are the key properties of 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid?
2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid has a molecular weight of 419.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid is sourced from PubChem (CID 135616176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).