[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate

C16H22N6O6 — CID 59960646

About [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate

[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate (PubChem CID 59960646) has the molecular formula C16H22N6O6 and a molecular weight of 394.39 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
• PubChem CID: 59960646
• Molecular Formula: C16H22N6O6
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.16
• IUPAC Name: [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCC1OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)C(O)C1O
• InChI: InChI=1S/C16H22N6O6/c1-17-16(25)27-5-9-11(23)12(24)15(28-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-26-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,25)(H,18,19,21)/t8-,9?,11?,12?,15?/m1/s1
• InChIKey: PAXXXZVJWGPTHT-ZPLAJTONSA-N
• XLogP: -1.00
• TPSA: 152.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?

The IUPAC name of [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate (CID 59960646) is [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate.

What is the SMILES notation for [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?

The canonical SMILES for [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate is CNC(=O)OCC1OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?

The InChIKey is PAXXXZVJWGPTHT-ZPLAJTONSA-N. The full InChI is InChI=1S/C16H22N6O6/c1-17-16(25)27-5-9-11(23)12(24)15(28-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-26-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,25)(H,18,19,21)/t8-,9?,11?,12?,15?/m1/s1.

What are the key properties of [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?

[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate has a molecular weight of 394.39 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 59960646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).