(3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid

C21H29N7O6+2 — CID 153469346

About (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid

(3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid (PubChem CID 153469346) has the molecular formula C21H29N7O6+2 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid
• PubChem CID: 153469346
• Molecular Formula: C21H29N7O6+2
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.22
• IUPAC Name: (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid
• SMILES: CC1(C)CCOc2c(C(=O)N[C@H]3C[N+]4=C(N)NC(C(=O)O)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C21H27N7O6/c1-19(2)6-7-34-13-9(4-3-5-10(13)19)15(29)24-11-8-28-18(23)25-12(16(30)31)14-20(28,21(11,32)33)27-17(22)26-14/h3-5,11-12,14,32-33H,6-8H2,1-2H3,(H7,22,23,24,25,26,27,29,30,31)/p+2/t11-,12?,14-,20-/m0/s1
• InChIKey: NUHDECFWOAVNEV-BAHGNPKDSA-P
• XLogP: -5.01
• TPSA: 209.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	-5.01
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 (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid?

The IUPAC name of (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid (CID 153469346) is (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid.

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

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

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

The InChIKey is NUHDECFWOAVNEV-BAHGNPKDSA-P. The full InChI is InChI=1S/C21H27N7O6/c1-19(2)6-7-34-13-9(4-3-5-10(13)19)15(29)24-11-8-28-18(23)25-12(16(30)31)14-20(28,21(11,32)33)27-17(22)26-14/h3-5,11-12,14,32-33H,6-8H2,1-2H3,(H7,22,23,24,25,26,27,29,30,31)/p+2/t11-,12?,14-,20-/m0/s1.

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

(3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of -5.01, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-carboxylic acid is sourced from PubChem (CID 153469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).