(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C15H17N3O5 — CID 51492585

IUPAC(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)ccc1O
InChIInChI=1S/C15H17N3O5/c1-23-11-6-8(2-3-10(11)20)13-12-9(16-15(22)17-13)7-18(4-5-19)14(12)21/h2-3,6,13,19-20H,4-5,7H2,1H3,(H2,16,17,22)/t13-/m0/s1
InChIKeyCJVOFEBTQGKSMR-ZDUSSCGKSA-N
MW319.32 g/mol
LogP-0.16
Rot. Bonds4

About (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 51492585) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID51492585
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)ccc1O
InChIInChI=1S/C15H17N3O5/c1-23-11-6-8(2-3-10(11)20)13-12-9(16-15(22)17-13)7-18(4-5-19)14(12)21/h2-3,6,13,19-20H,4-5,7H2,1H3,(H2,16,17,22)/t13-/m0/s1
InChIKeyCJVOFEBTQGKSMR-ZDUSSCGKSA-N
XLogP-0.16
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51493928
(4R)-6-(2-hydroxyethyl)-4-(3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492588
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696212
(4R)-6-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696172
methyl 4-[(4S)-6-(2-hydroxyethyl)-2,5-dioxo-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
CID 42548099
4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580737
(4R)-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547889
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42956174
(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099483
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 51492585) is (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)ccc1O.
What is the InChIKey of (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is CJVOFEBTQGKSMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-23-11-6-8(2-3-10(11)20)13-12-9(16-15(22)17-13)7-18(4-5-19)14(12)21/h2-3,6,13,19-20H,4-5,7H2,1H3,(H2,16,17,22)/t13-/m0/s1.
What are the key properties of (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 319.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 51492585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).