9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one

C25H24N4O4 — CID 162716670

IUPAC9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one
SMILESO=C1[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23-20(14-33-12-18-9-5-2-6-10-18)19(13-32-11-17-7-3-1-4-8-17)22(23)29-16-28-21-24(29)26-15-27-25(21)31/h1-10,15-16,19-20,22H,11-14H2,(H,26,27,31)/t19-,20-,22+/m1/s1
InChIKeyXILPKSATQLHHPA-SJBKTWHCSA-N
MW444.49 g/mol
LogP2.91
Rot. Bonds9

About 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one

9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one (PubChem CID 162716670) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one
PubChem CID162716670
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one
SMILESO=C1[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23-20(14-33-12-18-9-5-2-6-10-18)19(13-32-11-17-7-3-1-4-8-17)22(23)29-16-28-21-24(29)26-15-27-25(21)31/h1-10,15-16,19-20,22H,11-14H2,(H,26,27,31)/t19-,20-,22+/m1/s1
InChIKeyXILPKSATQLHHPA-SJBKTWHCSA-N
XLogP2.91
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one with MolForge

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Related Compounds

9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
CID 135446090
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137138635
9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
CID 135949044
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 137123677
1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
CID 142907456
2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171572641
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
CID 146028016
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
CID 135521731

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one?
The IUPAC name of 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one (CID 162716670) is 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one?
The canonical SMILES for 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one is O=C1[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one?
The InChIKey is XILPKSATQLHHPA-SJBKTWHCSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-23-20(14-33-12-18-9-5-2-6-10-18)19(13-32-11-17-7-3-1-4-8-17)22(23)29-16-28-21-24(29)26-15-27-25(21)31/h1-10,15-16,19-20,22H,11-14H2,(H,26,27,31)/t19-,20-,22+/m1/s1.
What are the key properties of 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one?
9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one has a molecular weight of 444.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one is sourced from PubChem (CID 162716670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).