N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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

C28H35FN8O5+2 — CID 162693985

About N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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-fluorobenzoyl)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 162693985) has the molecular formula C28H35FN8O5+2 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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-fluorobenzoyl)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: 162693985
• Molecular Formula: C28H35FN8O5+2
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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)c5ccccc5F)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C28H33FN8O5/c1-26(2)10-11-42-20-15(7-5-8-16(20)26)23(39)34-19-13-37-25(31)33-18(12-32-22(38)14-6-3-4-9-17(14)29)21-27(37,28(19,40)41)36-24(30)35-21/h3-9,18-19,21,40-41H,10-13H2,1-2H3,(H7,30,31,32,33,34,35,36,38,39)/p+2/t18-,19?,21-,27-/m0/s1
• InChIKey: YHDRKPBTXPCTDM-DLXKEFQESA-P
• XLogP: -3.53
• TPSA: 200.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	-3.53
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-fluorobenzoyl)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-fluorobenzoyl)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 162693985) is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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-fluorobenzoyl)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-fluorobenzoyl)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)c5ccccc5F)[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-fluorobenzoyl)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 YHDRKPBTXPCTDM-DLXKEFQESA-P. The full InChI is InChI=1S/C28H33FN8O5/c1-26(2)10-11-42-20-15(7-5-8-16(20)26)23(39)34-19-13-37-25(31)33-18(12-32-22(38)14-6-3-4-9-17(14)29)21-27(37,28(19,40)41)36-24(30)35-21/h3-9,18-19,21,40-41H,10-13H2,1-2H3,(H7,30,31,32,33,34,35,36,38,39)/p+2/t18-,19?,21-,27-/m0/s1.

What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)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-fluorobenzoyl)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 582.64 g/mol, XLogP of -3.53, 5 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-fluorobenzoyl)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 162693985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).