[(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate

C28H32N8O5 — CID 145288255

About [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate

[(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate (PubChem CID 145288255) has the molecular formula C28H32N8O5 and a molecular weight of 560.62 g/mol. Its IUPAC name is [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate.

Molecular Properties

• Compound Name: [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate
• PubChem CID: 145288255
• Molecular Formula: C28H32N8O5
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.25
• IUPAC Name: [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate
• SMILES: NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)NCC(c4ccccc4)c4ccccc4)[C@@H](O)C23N1
• InChI: InChI=1S/C28H32N8O5/c29-25-33-23-19(14-35-21(37)11-12-22(35)38)32-26(30)36-15-20(24(39)28(23,36)34-25)41-27(40)31-13-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,23-24,39H,11-15H2,(H2,30,32)(H,31,40)(H3,29,33,34)/t19?,20-,23?,24+,28?/m0/s1
• InChIKey: IBPZUDIMLXFNTD-JKRUMZCBSA-N
• XLogP: -0.58
• TPSA: 187.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate?

The IUPAC name of [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate (CID 145288255) is [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate.

What is the SMILES notation for [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate?

The canonical SMILES for [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate is NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)NCC(c4ccccc4)c4ccccc4)[C@@H](O)C23N1.

What is the InChIKey of [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate?

The InChIKey is IBPZUDIMLXFNTD-JKRUMZCBSA-N. The full InChI is InChI=1S/C28H32N8O5/c29-25-33-23-19(14-35-21(37)11-12-22(35)38)32-26(30)36-15-20(24(39)28(23,36)34-25)41-27(40)31-13-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,23-24,39H,11-15H2,(H2,30,32)(H,31,40)(H3,29,33,34)/t19?,20-,23?,24+,28?/m0/s1.

What are the key properties of [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate?

[(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate has a molecular weight of 560.62 g/mol, XLogP of -0.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] N-(2,2-diphenylethyl)carbamate is sourced from PubChem (CID 145288255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).