[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid

C19H16N5O4P — CID 155513425

IUPAC[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid
SMILESO=C(Nc1ncnc2c1ncn2CP(=O)(O)O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
InChIKeyVPZILXMONBSASE-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.88
Rot. Bonds5

About [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid

[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid (PubChem CID 155513425) has the molecular formula C19H16N5O4P and a molecular weight of 409.34 g/mol. Its IUPAC name is [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid.

Molecular Properties

Compound Name[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid
PubChem CID155513425
Molecular FormulaC19H16N5O4P
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid
SMILESO=C(Nc1ncnc2c1ncn2CP(=O)(O)O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
InChIKeyVPZILXMONBSASE-UHFFFAOYSA-N
XLogP2.88
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid?
The IUPAC name of [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid (CID 155513425) is [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid.
What is the SMILES notation for [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid?
The canonical SMILES for [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid is O=C(Nc1ncnc2c1ncn2CP(=O)(O)O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid?
The InChIKey is VPZILXMONBSASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25).
What are the key properties of [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid?
[6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid has a molecular weight of 409.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-phenylbenzoyl)amino]purin-9-yl]methylphosphonic acid is sourced from PubChem (CID 155513425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).