1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate

C10H16N7O9S- — CID 102411282

About 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate

1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate (PubChem CID 102411282) has the molecular formula C10H16N7O9S- and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate.

Molecular Properties

• Compound Name: 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate
• PubChem CID: 102411282
• Molecular Formula: C10H16N7O9S-
• Molecular Weight: 410.35 g/mol
• Exact Mass: 410.07
• IUPAC Name: 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate
• SMILES: NC1=N[C@H]2[C@H](COC([O-])=NS(=O)(=O)O)N=C(N)N3CC(O)(O)C(O)(O)[C@]23N1
• InChI: InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/p-1/t3-,4-,9-/m0/s1
• InChIKey: GEQVLVSQKTUBFK-GWWBTZNMSA-M
• XLogP: -7.12
• TPSA: 271.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.35
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate?

The IUPAC name of 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate (CID 102411282) is 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate.

What is the SMILES notation for 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate?

The canonical SMILES for 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate is NC1=N[C@H]2[C@H](COC([O-])=NS(=O)(=O)O)N=C(N)N3CC(O)(O)C(O)(O)[C@]23N1.

What is the InChIKey of 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate?

The InChIKey is GEQVLVSQKTUBFK-GWWBTZNMSA-M. The full InChI is InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/p-1/t3-,4-,9-/m0/s1.

What are the key properties of 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate?

1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate has a molecular weight of 410.35 g/mol, XLogP of -7.12, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate is sourced from PubChem (CID 102411282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).