N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C26H38N8O5+2 — CID 162694178

About N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 162694178) has the molecular formula C26H38N8O5+2 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 162694178
• Molecular Formula: C26H38N8O5+2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.30
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CNC(=O)CC5CC5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C26H36N8O5/c1-24(2)8-9-39-19-14(4-3-5-15(19)24)21(36)31-17-12-34-23(28)30-16(11-29-18(35)10-13-6-7-13)20-25(34,26(17,37)38)33-22(27)32-20/h3-5,13,16-17,20,37-38H,6-12H2,1-2H3,(H7,27,28,29,30,31,32,33,35,36)/p+2/t16-,17?,20-,25-/m0/s1
• InChIKey: SXTOFCKBNIHCKU-WIMJZCGYSA-P
• XLogP: -4.18
• TPSA: 200.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 162694178) is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CNC(=O)CC5CC5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The InChIKey is SXTOFCKBNIHCKU-WIMJZCGYSA-P. The full InChI is InChI=1S/C26H36N8O5/c1-24(2)8-9-39-19-14(4-3-5-15(19)24)21(36)31-17-12-34-23(28)30-16(11-29-18(35)10-13-6-7-13)20-25(34,26(17,37)38)33-22(27)32-20/h3-5,13,16-17,20,37-38H,6-12H2,1-2H3,(H7,27,28,29,30,31,32,33,35,36)/p+2/t16-,17?,20-,25-/m0/s1.

What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 542.64 g/mol, XLogP of -4.18, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-cyclopropylacetyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 162694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).