1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one

C16H24N4O5 — CID 21149010

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C2OC(CO)C(O)C2O)c2c(=O)n(CCC(C)C)cnc12
InChIInChI=1S/C16H24N4O5/c1-8(2)4-5-19-7-17-11-9(3)18-20(12(11)15(19)24)16-14(23)13(22)10(6-21)25-16/h7-8,10,13-14,16,21-23H,4-6H2,1-3H3
InChIKeyFGKFFRTUTVNHCN-UHFFFAOYSA-N
MW352.39 g/mol
LogP-0.44
Rot. Bonds5

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 21149010) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID21149010
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C2OC(CO)C(O)C2O)c2c(=O)n(CCC(C)C)cnc12
InChIInChI=1S/C16H24N4O5/c1-8(2)4-5-19-7-17-11-9(3)18-20(12(11)15(19)24)16-14(23)13(22)10(6-21)25-16/h7-8,10,13-14,16,21-23H,4-6H2,1-3H3
InChIKeyFGKFFRTUTVNHCN-UHFFFAOYSA-N
XLogP-0.44
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 3008130
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
CID 176801419
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-e][1,2,4]triazin-6-one
CID 102168841
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
CID 5257418
5-bromo-6-methyl-3-(3-methylbutyl)pyrimidin-4-one
CID 66311093
(4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91127144
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 66721798

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 21149010) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C2OC(CO)C(O)C2O)c2c(=O)n(CCC(C)C)cnc12.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FGKFFRTUTVNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-8(2)4-5-19-7-17-11-9(3)18-20(12(11)15(19)24)16-14(23)13(22)10(6-21)25-16/h7-8,10,13-14,16,21-23H,4-6H2,1-3H3.
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 352.39 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21149010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).