N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide

C25H28N8O6 — CID 91297534

About N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide

N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide (PubChem CID 91297534) has the molecular formula C25H28N8O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
• PubChem CID: 91297534
• Molecular Formula: C25H28N8O6
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cnn(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
• InChI: InChI=1S/C25H28N8O6/c34-11-17-20(36)21(37)24(39-17)32-13-26-19-22(29-15-6-7-38-12-15)30-25(31-23(19)32)33-10-16(9-27-33)28-18(35)8-14-4-2-1-3-5-14/h1-5,9-10,13,15,17,20-21,24,34,36-37H,6-8,11-12H2,(H,28,35)(H,29,30,31)/t15-,17-,20-,21-,24-/m1/s1
• InChIKey: GVAANLCZDKYUIE-QSKQUPDSSA-N
• XLogP: 0.01
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide?

The IUPAC name of N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide (CID 91297534) is N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide.

What is the SMILES notation for N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide?

The canonical SMILES for N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cnn(-c2nc(N[C@@H]3CCOC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.

What is the InChIKey of N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide?

The InChIKey is GVAANLCZDKYUIE-QSKQUPDSSA-N. The full InChI is InChI=1S/C25H28N8O6/c34-11-17-20(36)21(37)24(39-17)32-13-26-19-22(29-15-6-7-38-12-15)30-25(31-23(19)32)33-10-16(9-27-33)28-18(35)8-14-4-2-1-3-5-14/h1-5,9-10,13,15,17,20-21,24,34,36-37H,6-8,11-12H2,(H,28,35)(H,29,30,31)/t15-,17-,20-,21-,24-/m1/s1.

What are the key properties of N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide?

N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide has a molecular weight of 536.55 g/mol, XLogP of 0.01, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide is sourced from PubChem (CID 91297534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).