(4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C27H29N3O4 — CID 93116656

About (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93116656) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93116656
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(C[C@@H]1CCCO1)C2=O
• InChI: InChI=1S/C27H29N3O4/c1-2-13-30-23-17-29(16-22-12-7-14-33-22)26(31)24(23)25(28-27(30)32)20-10-6-11-21(15-20)34-18-19-8-4-3-5-9-19/h2-6,8-11,15,22,25H,1,7,12-14,16-18H2,(H,28,32)/t22-,25-/m0/s1
• InChIKey: WVLYPMMZHCGDOP-DHLKQENFSA-N
• XLogP: 3.79
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93116656) is (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(C[C@@H]1CCCO1)C2=O.

What is the InChIKey of (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is WVLYPMMZHCGDOP-DHLKQENFSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-13-30-23-17-29(16-22-12-7-14-33-22)26(31)24(23)25(28-27(30)32)20-10-6-11-21(15-20)34-18-19-8-4-3-5-9-19/h2-6,8-11,15,22,25H,1,7,12-14,16-18H2,(H,28,32)/t22-,25-/m0/s1.

What are the key properties of (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 459.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).