(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C16H19N3O3S — CID 42548265

IUPAC(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1
InChIInChI=1S/C16H19N3O3S/c1-9(20)7-19-8-12-13(15(19)21)14(18-16(22)17-12)10-3-5-11(23-2)6-4-10/h3-6,9,14,20H,7-8H2,1-2H3,(H2,17,18,22)/t9-,14-/m1/s1
InChIKeyWKPQIUYPSGJBME-YMTOWFKASA-N
MW333.41 g/mol
LogP1.24
Rot. Bonds4

About (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42548265) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42548265
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1
InChIInChI=1S/C16H19N3O3S/c1-9(20)7-19-8-12-13(15(19)21)14(18-16(22)17-12)10-3-5-11(23-2)6-4-10/h3-6,9,14,20H,7-8H2,1-2H3,(H2,17,18,22)/t9-,14-/m1/s1
InChIKeyWKPQIUYPSGJBME-YMTOWFKASA-N
XLogP1.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42548265) is (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CSc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1.
What is the InChIKey of (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is WKPQIUYPSGJBME-YMTOWFKASA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(20)7-19-8-12-13(15(19)21)14(18-16(22)17-12)10-3-5-11(23-2)6-4-10/h3-6,9,14,20H,7-8H2,1-2H3,(H2,17,18,22)/t9-,14-/m1/s1.
What are the key properties of (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 333.41 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42548265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).