2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one

C12H11N5O2 — CID 10422576

IUPAC2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one
SMILESNc1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C12H11N5O2/c13-11-15-9-8(14-12(18)16-9)10(17-11)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
InChIKeyVPMJBCMAJPZWIC-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.81
Rot. Bonds3

About 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one

2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one (PubChem CID 10422576) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one
PubChem CID10422576
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one
SMILESNc1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C12H11N5O2/c13-11-15-9-8(14-12(18)16-9)10(17-11)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
InChIKeyVPMJBCMAJPZWIC-UHFFFAOYSA-N
XLogP0.81
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one?
The IUPAC name of 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one (CID 10422576) is 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one?
The canonical SMILES for 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one is Nc1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one?
The InChIKey is VPMJBCMAJPZWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c13-11-15-9-8(14-12(18)16-9)10(17-11)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18).
What are the key properties of 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one?
2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one has a molecular weight of 257.25 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenylmethoxy-7,9-dihydropurin-8-one is sourced from PubChem (CID 10422576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).