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

C16H29N7O4 — CID 118485963

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

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate (PubChem CID 118485963) has the molecular formula C16H29N7O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate.

Molecular Properties

• Compound Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate
• PubChem CID: 118485963
• Molecular Formula: C16H29N7O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.23
• IUPAC Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate
• SMILES: CCCCCCNC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13
• InChI: InChI=1S/C16H29N7O4/c1-2-3-4-5-7-19-14(24)27-9-10-11-16(22-12(17)21-11)15(25,26)6-8-23(16)13(18)20-10/h10-11,25-26H,2-9H2,1H3,(H2,18,20)(H,19,24)(H3,17,21,22)/t10-,11-,16-/m0/s1
• InChIKey: MUHOOHGHKINREU-MMPTUQATSA-N
• XLogP: -1.64
• TPSA: 170.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate (CID 118485963) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate.

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

The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate is CCCCCCNC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13.

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

The InChIKey is MUHOOHGHKINREU-MMPTUQATSA-N. The full InChI is InChI=1S/C16H29N7O4/c1-2-3-4-5-7-19-14(24)27-9-10-11-16(22-12(17)21-11)15(25,26)6-8-23(16)13(18)20-10/h10-11,25-26H,2-9H2,1H3,(H2,18,20)(H,19,24)(H3,17,21,22)/t10-,11-,16-/m0/s1.

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

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate has a molecular weight of 383.45 g/mol, XLogP of -1.64, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate is sourced from PubChem (CID 118485963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).