[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate

C16H21N7O5 — CID 118442448

About [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate (PubChem CID 118442448) has the molecular formula C16H21N7O5 and a molecular weight of 391.39 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate
• PubChem CID: 118442448
• Molecular Formula: C16H21N7O5
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.16
• IUPAC Name: [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate
• SMILES: NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)Nc4ccccc4)C(O)(O)[C@]23N1
• InChI: InChI=1S/C16H21N7O5/c17-12-21-11-9(7-24)20-13(18)23-6-10(16(26,27)15(11,23)22-12)28-14(25)19-8-4-2-1-3-5-8/h1-5,9-11,24,26-27H,6-7H2,(H2,18,20)(H,19,25)(H3,17,21,22)/t9-,10-,11-,15-/m0/s1
• InChIKey: SIFQDJGLJJDLRT-VEABSNGSSA-N
• XLogP: -2.73
• TPSA: 191.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate (CID 118442448) is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate.

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

The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate is NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)Nc4ccccc4)C(O)(O)[C@]23N1.

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

The InChIKey is SIFQDJGLJJDLRT-VEABSNGSSA-N. The full InChI is InChI=1S/C16H21N7O5/c17-12-21-11-9(7-24)20-13(18)23-6-10(16(26,27)15(11,23)22-12)28-14(25)19-8-4-2-1-3-5-8/h1-5,9-11,24,26-27H,6-7H2,(H2,18,20)(H,19,25)(H3,17,21,22)/t9-,10-,11-,15-/m0/s1.

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

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate has a molecular weight of 391.39 g/mol, XLogP of -2.73, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate is sourced from PubChem (CID 118442448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).