[(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate

C19H25N5O5 — CID 126539327

About [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate

[(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate (PubChem CID 126539327) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate
• PubChem CID: 126539327
• Molecular Formula: C19H25N5O5
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.19
• IUPAC Name: [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate
• SMILES: C=C1N[C@H]2[C@H](CO)N=C(N)N3[C@@H](C)[C@H](OC(=O)c4ccc(C)cc4)C(O)(O)[C@]23N1
• InChI: InChI=1S/C19H25N5O5/c1-9-4-6-12(7-5-9)16(26)29-15-10(2)24-17(20)22-13(8-25)14-18(24,19(15,27)28)23-11(3)21-14/h4-7,10,13-15,21,23,25,27-28H,3,8H2,1-2H3,(H2,20,22)/t10-,13-,14-,15-,18-/m0/s1
• InChIKey: HNZUKTQGABCQQJ-HSJGEDEKSA-N
• XLogP: -1.68
• TPSA: 152.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	6
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 [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The IUPAC name of [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate (CID 126539327) is [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate.

What is the SMILES notation for [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The canonical SMILES for [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate is C=C1N[C@H]2[C@H](CO)N=C(N)N3[C@@H](C)[C@H](OC(=O)c4ccc(C)cc4)C(O)(O)[C@]23N1.

What is the InChIKey of [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The InChIKey is HNZUKTQGABCQQJ-HSJGEDEKSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-9-4-6-12(7-5-9)16(26)29-15-10(2)24-17(20)22-13(8-25)14-18(24,19(15,27)28)23-11(3)21-14/h4-7,10,13-15,21,23,25,27-28H,3,8H2,1-2H3,(H2,20,22)/t10-,13-,14-,15-,18-/m0/s1.

What are the key properties of [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

[(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate has a molecular weight of 403.44 g/mol, XLogP of -1.68, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,8S,9S,10aS)-6-amino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate is sourced from PubChem (CID 126539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).