(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid

C15H22N6O6 — CID 158084374

About (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid

(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid (PubChem CID 158084374) has the molecular formula C15H22N6O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
• PubChem CID: 158084374
• Molecular Formula: C15H22N6O6
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.16
• IUPAC Name: (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
• SMILES: CC1(C(=O)O[C@H]2CN3C(N)=N[C@@H](C(=O)O)[C@@H]4N=C(N)N[C@@]43C2(O)O)CCC1
• InChI: InChI=1S/C15H22N6O6/c1-13(3-2-4-13)10(24)27-6-5-21-12(17)18-7(9(22)23)8-14(21,15(6,25)26)20-11(16)19-8/h6-8,25-26H,2-5H2,1H3,(H2,17,18)(H,22,23)(H3,16,19,20)/t6-,7+,8-,14-/m0/s1
• InChIKey: FNIIADOKXWOOHO-WEKTVSAVSA-N
• XLogP: -3.15
• TPSA: 196.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	6
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 (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?

The IUPAC name of (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid (CID 158084374) is (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid.

What is the SMILES notation for (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?

The canonical SMILES for (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid is CC1(C(=O)O[C@H]2CN3C(N)=N[C@@H](C(=O)O)[C@@H]4N=C(N)N[C@@]43C2(O)O)CCC1.

What is the InChIKey of (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?

The InChIKey is FNIIADOKXWOOHO-WEKTVSAVSA-N. The full InChI is InChI=1S/C15H22N6O6/c1-13(3-2-4-13)10(24)27-6-5-21-12(17)18-7(9(22)23)8-14(21,15(6,25)26)20-11(16)19-8/h6-8,25-26H,2-5H2,1H3,(H2,17,18)(H,22,23)(H3,16,19,20)/t6-,7+,8-,14-/m0/s1.

What are the key properties of (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid?

(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid has a molecular weight of 382.38 g/mol, XLogP of -3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(1-methylcyclobutanecarbonyl)oxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid is sourced from PubChem (CID 158084374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).