(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C16H17N5O3 — CID 42589800

IUPAC(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H]1CN(c2ccc(O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIInChI=1S/C16H17N5O3/c1-9-7-20(10-3-5-11(22)6-4-10)15-17-13-12(21(15)8-9)14(23)18-16(24)19(13)2/h3-6,9,22H,7-8H2,1-2H3,(H,18,23,24)/t9-/m0/s1
InChIKeySCNZYEJJQYNQOG-VIFPVBQESA-N
MW327.34 g/mol
LogP0.92
Rot. Bonds1

About (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 42589800) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID42589800
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H]1CN(c2ccc(O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIInChI=1S/C16H17N5O3/c1-9-7-20(10-3-5-11(22)6-4-10)15-17-13-12(21(15)8-9)14(23)18-16(24)19(13)2/h3-6,9,22H,7-8H2,1-2H3,(H,18,23,24)/t9-/m0/s1
InChIKeySCNZYEJJQYNQOG-VIFPVBQESA-N
XLogP0.92
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1402504
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 945300
(7R)-7-hydroxy-9-(4-hydroxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 829276
10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 82018468
9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3624660
9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1400515
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7006262
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 42589800) is (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(c2ccc(O)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1.
What is the InChIKey of (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SCNZYEJJQYNQOG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9-7-20(10-3-5-11(22)6-4-10)15-17-13-12(21(15)8-9)14(23)18-16(24)19(13)2/h3-6,9,22H,7-8H2,1-2H3,(H,18,23,24)/t9-/m0/s1.
What are the key properties of (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 42589800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).