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

C15H13N5O5 — CID 135440633

IUPAC2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21
InChIInChI=1S/C15H13N5O5/c21-10(22)6-20-8-16-11-12(20)17-14(18-13(11)23)19-15(24)25-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,17,18,19,23,24)
InChIKeyPLQMFGXJLNMTQH-UHFFFAOYSA-N
MW343.30 g/mol
LogP0.95
Rot. Bonds5

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

2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid (PubChem CID 135440633) has the molecular formula C15H13N5O5 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid
PubChem CID135440633
Molecular FormulaC15H13N5O5
Molecular Weight343.30 g/mol
Exact Mass343.09
IUPAC Name2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21
InChIInChI=1S/C15H13N5O5/c21-10(22)6-20-8-16-11-12(20)17-14(18-13(11)23)19-15(24)25-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,17,18,19,23,24)
InChIKeyPLQMFGXJLNMTQH-UHFFFAOYSA-N
XLogP0.95
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid?
The IUPAC name of 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid (CID 135440633) is 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccccc3)nc21.
What is the InChIKey of 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid?
The InChIKey is PLQMFGXJLNMTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5/c21-10(22)6-20-8-16-11-12(20)17-14(18-13(11)23)19-15(24)25-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,17,18,19,23,24).
What are the key properties of 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid?
2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid has a molecular weight of 343.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid is sourced from PubChem (CID 135440633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).