9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C14H21N5O4 — CID 110175604

IUPAC9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3C(C)(CO)CO)n(C)c1=O
InChIInChI=1S/C14H21N5O4/c1-14(7-20,8-21)19-6-4-5-18-9-10(15-12(18)19)16(2)13(23)17(3)11(9)22/h20-21H,4-8H2,1-3H3
InChIKeyOIYYHEHYJAWGRE-UHFFFAOYSA-N
MW323.35 g/mol
LogP-1.61
Rot. Bonds3

About 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 110175604) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID110175604
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3C(C)(CO)CO)n(C)c1=O
InChIInChI=1S/C14H21N5O4/c1-14(7-20,8-21)19-6-4-5-18-9-10(15-12(18)19)16(2)13(23)17(3)11(9)22/h20-21H,4-8H2,1-3H3
InChIKeyOIYYHEHYJAWGRE-UHFFFAOYSA-N
XLogP-1.61
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
CID 3071598
1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 110175624
9-(3,5-dichlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72696144
10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 110175634
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 11003653
6-(4-hydroxycyclohexyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 54768601
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 10071897
9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4898875
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113
9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891144

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 110175604) is 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3C(C)(CO)CO)n(C)c1=O.
What is the InChIKey of 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is OIYYHEHYJAWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-14(7-20,8-21)19-6-4-5-18-9-10(15-12(18)19)16(2)13(23)17(3)11(9)22/h20-21H,4-8H2,1-3H3.
What are the key properties of 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 323.35 g/mol, XLogP of -1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 110175604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).