[(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate

C20H24N8O6 — CID 130344124

About [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate

[(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate (PubChem CID 130344124) has the molecular formula C20H24N8O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate
• PubChem CID: 130344124
• Molecular Formula: C20H24N8O6
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.18
• IUPAC Name: [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)Nc4ccccc4)C(O)(O)[C@@]23N1
• InChI: InChI=1S/C20H24N8O6/c21-16-25-15-11(8-27-13(29)6-7-14(27)30)24-17(22)28-9-12(20(32,33)19(15,28)26-16)34-18(31)23-10-4-2-1-3-5-10/h1-5,11-12,15,32-33H,6-9H2,(H2,22,24)(H,23,31)(H3,21,25,26)/t11-,12-,15?,19+/m0/s1
• InChIKey: GEILHOLDDQIPHB-ADEIVZBMSA-N
• XLogP: -2.57
• TPSA: 208.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate?

The IUPAC name of [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate (CID 130344124) is [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate.

What is the SMILES notation for [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate?

The canonical SMILES for [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)Nc4ccccc4)C(O)(O)[C@@]23N1.

What is the InChIKey of [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate?

The InChIKey is GEILHOLDDQIPHB-ADEIVZBMSA-N. The full InChI is InChI=1S/C20H24N8O6/c21-16-25-15-11(8-27-13(29)6-7-14(27)30)24-17(22)28-9-12(20(32,33)19(15,28)26-16)34-18(31)23-10-4-2-1-3-5-10/h1-5,11-12,15,32-33H,6-9H2,(H2,22,24)(H,23,31)(H3,21,25,26)/t11-,12-,15?,19+/m0/s1.

What are the key properties of [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate?

[(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate has a molecular weight of 472.46 g/mol, XLogP of -2.57, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,9S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate is sourced from PubChem (CID 130344124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).