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

C18H21N3O5 — CID 51493928

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H]2CCCO2)C3)ccc1O
InChIInChI=1S/C18H21N3O5/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h4-5,7,11,16,22H,2-3,6,8-9H2,1H3,(H2,19,20,24)/t11-,16+/m1/s1
InChIKeyHPQNIXLIWVIYMT-BZNIZROVSA-N
MW359.38 g/mol
LogP1.03
Rot. Bonds4

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

(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 51493928) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID51493928
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H]2CCCO2)C3)ccc1O
InChIInChI=1S/C18H21N3O5/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h4-5,7,11,16,22H,2-3,6,8-9H2,1H3,(H2,19,20,24)/t11-,16+/m1/s1
InChIKeyHPQNIXLIWVIYMT-BZNIZROVSA-N
XLogP1.03
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-[[(2R)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547914
(4R)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547909
(4S)-4-(4-hydroxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099454
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585
methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
CID 42548106
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696212
(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42416095
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
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
(4R)-6-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696172

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (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) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H]2CCCO2)C3)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is HPQNIXLIWVIYMT-BZNIZROVSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-14-7-10(4-5-13(14)22)16-15-12(19-18(24)20-16)9-21(17(15)23)8-11-3-2-6-26-11/h4-5,7,11,16,22H,2-3,6,8-9H2,1H3,(H2,19,20,24)/t11-,16+/m1/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 359.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 51493928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).