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

C20H26N8O6 — CID 87600092

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

N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide (PubChem CID 87600092) has the molecular formula C20H26N8O6 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
• PubChem CID: 87600092
• Molecular Formula: C20H26N8O6
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.20
• IUPAC Name: N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
• SMILES: CN(C=O)c1cnn(-c2nc(N[C@@H]3CCC[C@H]3O)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1
• InChI: InChI=1S/C20H26N8O6/c1-26(9-30)10-5-22-28(6-10)20-24-17(23-11-3-2-4-12(11)31)14-18(25-20)27(8-21-14)19-16(33)15(32)13(7-29)34-19/h5-6,8-9,11-13,15-16,19,29,31-33H,2-4,7H2,1H3,(H,23,24,25)/t11-,12-,13-,15?,16?,19-/m1/s1
• InChIKey: DFADMKHLODIVNC-WKBDZISQSA-N
• XLogP: -1.46
• TPSA: 183.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide (CID 87600092) is N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide.

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

The canonical SMILES for N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide is CN(C=O)c1cnn(-c2nc(N[C@@H]3CCC[C@H]3O)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1.

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

The InChIKey is DFADMKHLODIVNC-WKBDZISQSA-N. The full InChI is InChI=1S/C20H26N8O6/c1-26(9-30)10-5-22-28(6-10)20-24-17(23-11-3-2-4-12(11)31)14-18(25-20)27(8-21-14)19-16(33)15(32)13(7-29)34-19/h5-6,8-9,11-13,15-16,19,29,31-33H,2-4,7H2,1H3,(H,23,24,25)/t11-,12-,13-,15?,16?,19-/m1/s1.

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

N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide has a molecular weight of 474.48 g/mol, XLogP of -1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide is sourced from PubChem (CID 87600092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).