8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one

C12H16N4O2 — CID 121237858

IUPAC8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one
SMILESO=C1NCNC2NC([C@@H](O)c3ccccc3)NC12
InChIInChI=1S/C12H16N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-5,8-11,13,15-17H,6H2,(H,14,18)/t8?,9-,10?,11?/m0/s1
InChIKeyDLVYKISZIHNFIN-ZQOALKFFSA-N
MW248.29 g/mol
LogP-1.39
Rot. Bonds2

About 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one

8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one (PubChem CID 121237858) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one.

Molecular Properties

Compound Name8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one
PubChem CID121237858
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one
SMILESO=C1NCNC2NC([C@@H](O)c3ccccc3)NC12
InChIInChI=1S/C12H16N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-5,8-11,13,15-17H,6H2,(H,14,18)/t8?,9-,10?,11?/m0/s1
InChIKeyDLVYKISZIHNFIN-ZQOALKFFSA-N
XLogP-1.39
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one?
The IUPAC name of 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one (CID 121237858) is 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one.
What is the SMILES notation for 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one?
The canonical SMILES for 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one is O=C1NCNC2NC([C@@H](O)c3ccccc3)NC12.
What is the InChIKey of 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one?
The InChIKey is DLVYKISZIHNFIN-ZQOALKFFSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-5,8-11,13,15-17H,6H2,(H,14,18)/t8?,9-,10?,11?/m0/s1.
What are the key properties of 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one?
8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one has a molecular weight of 248.29 g/mol, XLogP of -1.39, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-hydroxy(phenyl)methyl]-1,2,3,4,5,7,8,9-octahydropurin-6-one is sourced from PubChem (CID 121237858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).