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

C28H34ClN8O5+ — CID 162694108

About N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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 162694108) has the molecular formula C28H34ClN8O5+ and a molecular weight of 598.08 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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: 162694108
• Molecular Formula: C28H34ClN8O5+
• Molecular Weight: 598.08 g/mol
• Exact Mass: 597.23
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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](CNC(=O)c5ccccc5Cl)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C28H33ClN8O5/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,(H2,31,33)(H,32,38)(H,34,39)(H3,30,35,36)/p+1/t18-,19?,21-,27-/m0/s1
• InChIKey: FVPKKDWWJHWBKG-DLXKEFQESA-O
• XLogP: -2.31
• TPSA: 201.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.08
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 162694108) is N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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](CNC(=O)c5ccccc5Cl)[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-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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 FVPKKDWWJHWBKG-DLXKEFQESA-O. The full InChI is InChI=1S/C28H33ClN8O5/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,(H2,31,33)(H,32,38)(H,34,39)(H3,30,35,36)/p+1/t18-,19?,21-,27-/m0/s1.

What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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 598.08 g/mol, XLogP of -2.31, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-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 162694108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).