[(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate

C17H22N6O5 — CID 126501424

About [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate

[(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate (PubChem CID 126501424) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate
• PubChem CID: 126501424
• Molecular Formula: C17H22N6O5
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.17
• IUPAC Name: [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC2CN3C(N)=N[C@@H](CO)C4N=C(N)NC43C2(O)O)cc1
• InChI: InChI=1S/C17H22N6O5/c1-8-2-4-9(5-3-8)13(25)28-11-6-23-15(19)20-10(7-24)12-16(23,17(11,26)27)22-14(18)21-12/h2-5,10-12,24,26-27H,6-7H2,1H3,(H2,19,20)(H3,18,21,22)/t10-,11?,12?,16?/m0/s1
• InChIKey: WELZJJCQZIKGPP-MJMQAPBISA-N
• XLogP: -2.81
• TPSA: 179.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	-2.81
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)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The IUPAC name of [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate (CID 126501424) is [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate.

What is the SMILES notation for [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The canonical SMILES for [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CN3C(N)=N[C@@H](CO)C4N=C(N)NC43C2(O)O)cc1.

What is the InChIKey of [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

The InChIKey is WELZJJCQZIKGPP-MJMQAPBISA-N. The full InChI is InChI=1S/C17H22N6O5/c1-8-2-4-9(5-3-8)13(25)28-11-6-23-15(19)20-10(7-24)12-16(23,17(11,26)27)22-14(18)21-12/h2-5,10-12,24,26-27H,6-7H2,1H3,(H2,19,20)(H3,18,21,22)/t10-,11?,12?,16?/m0/s1.

What are the key properties of [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate?

[(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate has a molecular weight of 390.40 g/mol, XLogP of -2.81, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-methylbenzoate is sourced from PubChem (CID 126501424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).