[(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate

C13H24N7O5+ — CID 140712549

About [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate

[(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate (PubChem CID 140712549) has the molecular formula C13H24N7O5+ and a molecular weight of 358.38 g/mol. Its IUPAC name is [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
• PubChem CID: 140712549
• Molecular Formula: C13H24N7O5+
• Molecular Weight: 358.38 g/mol
• Exact Mass: 358.18
• IUPAC Name: [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
• SMILES: CCC[C@H]1[C@H](O)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(N)=O)NC(N)=[N+]13
• InChI: InChI=1S/C13H23N7O5/c1-2-3-6-8(21)13(23,24)12-7(18-9(14)19-12)5(4-25-11(16)22)17-10(15)20(6)12/h5-8,21,23-24H,2-4H2,1H3,(H7,14,15,16,17,18,19,22)/p+1/t5-,6-,7-,8-,12-/m0/s1
• InChIKey: WUZFBOSBPPJFMY-GZWFRWMJSA-O
• XLogP: -4.41
• TPSA: 204.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.38
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate?

The IUPAC name of [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate (CID 140712549) is [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate.

What is the SMILES notation for [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate?

The canonical SMILES for [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate is CCC[C@H]1[C@H](O)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(N)=O)NC(N)=[N+]13.

What is the InChIKey of [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate?

The InChIKey is WUZFBOSBPPJFMY-GZWFRWMJSA-O. The full InChI is InChI=1S/C13H23N7O5/c1-2-3-6-8(21)13(23,24)12-7(18-9(14)19-12)5(4-25-11(16)22)17-10(15)20(6)12/h5-8,21,23-24H,2-4H2,1H3,(H7,14,15,16,17,18,19,22)/p+1/t5-,6-,7-,8-,12-/m0/s1.

What are the key properties of [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate?

[(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate has a molecular weight of 358.38 g/mol, XLogP of -4.41, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate is sourced from PubChem (CID 140712549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).