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

C11H19N7O8S — CID 126501358

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

[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 126501358) has the molecular formula C11H19N7O8S and a molecular weight of 409.38 g/mol. Its IUPAC name is [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• PubChem CID: 126501358
• Molecular Formula: C11H19N7O8S
• Molecular Weight: 409.38 g/mol
• Exact Mass: 409.10
• IUPAC Name: [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• SMILES: COS(=O)(=O)O[C@@H]1CN2C(N)=N[C@@H](COC(N)=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C11H19N7O8S/c1-24-27(22,23)26-5-2-18-8(13)15-4(3-25-9(14)19)6-10(18,11(5,20)21)17-7(12)16-6/h4-6,20-21H,2-3H2,1H3,(H2,13,15)(H2,14,19)(H3,12,16,17)/t4-,5+,6-,10-/m0/s1
• InChIKey: QXKUNPFBRQKRBC-AKEPGGOCSA-N
• XLogP: -4.97
• TPSA: 237.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	409.38
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 126501358) is [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

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

The canonical SMILES for [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is COS(=O)(=O)O[C@@H]1CN2C(N)=N[C@@H](COC(N)=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.

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

The InChIKey is QXKUNPFBRQKRBC-AKEPGGOCSA-N. The full InChI is InChI=1S/C11H19N7O8S/c1-24-27(22,23)26-5-2-18-8(13)15-4(3-25-9(14)19)6-10(18,11(5,20)21)17-7(12)16-6/h4-6,20-21H,2-3H2,1H3,(H2,13,15)(H2,14,19)(H3,12,16,17)/t4-,5+,6-,10-/m0/s1.

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

[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 409.38 g/mol, XLogP of -4.97, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 126501358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).