2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid

C15H13N5O4 — CID 23511189

IUPAC2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
SMILESNc1nc(C(=O)OCc2ccccc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C15H13N5O4/c16-12-11-14(20(8-17-11)6-10(21)22)19-13(18-12)15(23)24-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,16,18,19)
InChIKeyHTAAJUARSXONRM-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.85
Rot. Bonds5

About 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid

2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid (PubChem CID 23511189) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid.

Molecular Properties

Compound Name2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
PubChem CID23511189
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
SMILESNc1nc(C(=O)OCc2ccccc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C15H13N5O4/c16-12-11-14(20(8-17-11)6-10(21)22)19-13(18-12)15(23)24-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,16,18,19)
InChIKeyHTAAJUARSXONRM-UHFFFAOYSA-N
XLogP0.85
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid?
The IUPAC name of 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid (CID 23511189) is 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid.
What is the SMILES notation for 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid?
The canonical SMILES for 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid is Nc1nc(C(=O)OCc2ccccc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid?
The InChIKey is HTAAJUARSXONRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c16-12-11-14(20(8-17-11)6-10(21)22)19-13(18-12)15(23)24-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,16,18,19).
What are the key properties of 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid?
2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid has a molecular weight of 327.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid is sourced from PubChem (CID 23511189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).