N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C25H38N9O6S+ — CID 162694086

About N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 162694086) has the molecular formula C25H38N9O6S+ and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 162694086
• Molecular Formula: C25H38N9O6S+
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNS(=O)(=O)N5CCCC5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C25H37N9O6S/c1-23(2)8-11-40-18-14(6-5-7-15(18)23)20(35)30-17-13-34-22(27)29-16(12-28-41(38,39)33-9-3-4-10-33)19-24(34,25(17,36)37)32-21(26)31-19/h5-7,16-17,19,28,36-37H,3-4,8-13H2,1-2H3,(H2,27,29)(H,30,35)(H3,26,31,32)/p+1/t16-,17?,19-,24-/m0/s1
• InChIKey: JEYGHQPVZADEBX-BFDKTBBLSA-O
• XLogP: -4.47
• TPSA: 221.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 162694086) is N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNS(=O)(=O)N5CCCC5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The InChIKey is JEYGHQPVZADEBX-BFDKTBBLSA-O. The full InChI is InChI=1S/C25H37N9O6S/c1-23(2)8-11-40-18-14(6-5-7-15(18)23)20(35)30-17-13-34-22(27)29-16(12-28-41(38,39)33-9-3-4-10-33)19-24(34,25(17,36)37)32-21(26)31-19/h5-7,16-17,19,28,36-37H,3-4,8-13H2,1-2H3,(H2,27,29)(H,30,35)(H3,26,31,32)/p+1/t16-,17?,19-,24-/m0/s1.

What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 592.70 g/mol, XLogP of -4.47, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 162694086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).