(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

C10H18N6O3 — CID 126501422

About (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (PubChem CID 126501422) has the molecular formula C10H18N6O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

Molecular Properties

• Compound Name: (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• PubChem CID: 126501422
• Molecular Formula: C10H18N6O3
• Molecular Weight: 270.29 g/mol
• Exact Mass: 270.14
• IUPAC Name: (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• SMILES: C[C@H]1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13
• InChI: InChI=1S/C10H18N6O3/c1-4-2-9(18,19)10-6(14-7(11)15-10)5(3-17)13-8(12)16(4)10/h4-6,17-19H,2-3H2,1H3,(H2,12,13)(H3,11,14,15)/t4-,5-,6-,10-/m0/s1
• InChIKey: UYHKZJCWSAAMON-DOOUUMROSA-N
• XLogP: -3.57
• TPSA: 152.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	270.29
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The IUPAC name of (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (CID 126501422) is (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

What is the SMILES notation for (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The canonical SMILES for (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is C[C@H]1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.

What is the InChIKey of (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The InChIKey is UYHKZJCWSAAMON-DOOUUMROSA-N. The full InChI is InChI=1S/C10H18N6O3/c1-4-2-9(18,19)10-6(14-7(11)15-10)5(3-17)13-8(12)16(4)10/h4-6,17-19H,2-3H2,1H3,(H2,12,13)(H3,11,14,15)/t4-,5-,6-,10-/m0/s1.

What are the key properties of (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol has a molecular weight of 270.29 g/mol, XLogP of -3.57, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is sourced from PubChem (CID 126501422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).