[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride

C10H19Cl2N7O5 — CID 137199647

About [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride (PubChem CID 137199647) has the molecular formula C10H19Cl2N7O5 and a molecular weight of 388.21 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride.

Molecular Properties

• Compound Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride
• PubChem CID: 137199647
• Molecular Formula: C10H19Cl2N7O5
• Molecular Weight: 388.21 g/mol
• Exact Mass: 387.08
• IUPAC Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride
• SMILES: Cl.Cl.NC(=O)OC[C@H]1[C@@H]2N=C(N)N[C@]23N(CCC3(O)O)C(N)=[N+]1[O-]
• InChI: InChI=1S/C10H17N7O5.2ClH/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6;;/h4-5,19-20H,1-3,12H2,(H2,13,18)(H3,11,14,15);2*1H/t4-,5-,10-;;/m0../s1
• InChIKey: XFISNSRBUNQNGQ-UIPPETONSA-N
• XLogP: -3.50
• TPSA: 198.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.21
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	6
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,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride?

The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride (CID 137199647) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride.

What is the SMILES notation for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride?

The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride is Cl.Cl.NC(=O)OC[C@H]1[C@@H]2N=C(N)N[C@]23N(CCC3(O)O)C(N)=[N+]1[O-].

What is the InChIKey of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride?

The InChIKey is XFISNSRBUNQNGQ-UIPPETONSA-N. The full InChI is InChI=1S/C10H17N7O5.2ClH/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6;;/h4-5,19-20H,1-3,12H2,(H2,13,18)(H3,11,14,15);2*1H/t4-,5-,10-;;/m0../s1.

What are the key properties of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride?

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride has a molecular weight of 388.21 g/mol, XLogP of -3.50, 2 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-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride is sourced from PubChem (CID 137199647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).