(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H21N7O4 — CID 71000011

About (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71000011) has the molecular formula C16H21N7O4 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 71000011
• Molecular Formula: C16H21N7O4
• Molecular Weight: 375.39 g/mol
• Exact Mass: 375.17
• IUPAC Name: (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(C)n1cc(-c2nc(N)c3ncn(C4OC(CO)[C@@H](O)[C@H]4O)c3n2)cn1
• InChI: InChI=1S/C16H21N7O4/c1-7(2)23-4-8(3-19-23)14-20-13(17)10-15(21-14)22(6-18-10)16-12(26)11(25)9(5-24)27-16/h3-4,6-7,9,11-12,16,24-26H,5H2,1-2H3,(H2,17,20,21)/t9?,11-,12-,16?/m1/s1
• InChIKey: GLFBSTDOMFXICF-NARDGPJLSA-N
• XLogP: -0.54
• TPSA: 157.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.39
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71000011) is (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)n1cc(-c2nc(N)c3ncn(C4OC(CO)[C@@H](O)[C@H]4O)c3n2)cn1.

What is the InChIKey of (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is GLFBSTDOMFXICF-NARDGPJLSA-N. The full InChI is InChI=1S/C16H21N7O4/c1-7(2)23-4-8(3-19-23)14-20-13(17)10-15(21-14)22(6-18-10)16-12(26)11(25)9(5-24)27-16/h3-4,6-7,9,11-12,16,24-26H,5H2,1-2H3,(H2,17,20,21)/t9?,11-,12-,16?/m1/s1.

What are the key properties of (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 375.39 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71000011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).