5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C25H29N3O4S — CID 15491461

IUPAC5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)CCCO)n(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C25H29N3O4S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(33(32)13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
InChIKeyQWJUXNNLZSSYIY-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.85
Rot. Bonds8

About 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 15491461) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID15491461
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)CCCO)n(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C25H29N3O4S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(33(32)13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
InChIKeyQWJUXNNLZSSYIY-UHFFFAOYSA-N
XLogP2.85
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 15491461) is 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)CCCO)n(Cc3cccc4ccccc34)cc21.
What is the InChIKey of 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is QWJUXNNLZSSYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(33(32)13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3.
What are the key properties of 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 467.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15491461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).