(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H19N7O4 — CID 46876626

About (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876626) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 46876626
• Molecular Formula: C13H19N7O4
• Molecular Weight: 337.34 g/mol
• Exact Mass: 337.15
• IUPAC Name: (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(C)=NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C13H19N7O4/c1-5(2)18-19-13-16-10(14)7-11(17-13)20(4-15-7)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-23H,3H2,1-2H3,(H3,14,16,17,19)/t6-,8-,9-,12?/m1/s1
• InChIKey: ROZXUSPCGRZYRJ-PUXKXDTASA-N
• XLogP: -1.17
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.34
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876626) is (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)=NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is ROZXUSPCGRZYRJ-PUXKXDTASA-N. The full InChI is InChI=1S/C13H19N7O4/c1-5(2)18-19-13-16-10(14)7-11(17-13)20(4-15-7)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-23H,3H2,1-2H3,(H3,14,16,17,19)/t6-,8-,9-,12?/m1/s1.

What are the key properties of (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 337.34 g/mol, XLogP of -1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).