(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C31H30F2N6O4 — CID 134249624

About (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 134249624) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 134249624
• Molecular Formula: C31H30F2N6O4
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
• SMILES: COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@](F)(CO)[C@@H](O)[C@@]2(C)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H30F2N6O4/c1-29(32)26(41)30(33,17-40)43-27(29)39-18-35-23-24(36-28(34)37-25(23)39)38-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,26-27,40-41H,17H2,1-2H3,(H3,34,36,37,38)/t26-,27+,29+,30+/m0/s1
• InChIKey: RQLFGTYULUBIOE-UGWFNHDDSA-N
• XLogP: 4.10
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?

The IUPAC name of (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 134249624) is (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@](F)(CO)[C@@H](O)[C@@]2(C)F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?

The InChIKey is RQLFGTYULUBIOE-UGWFNHDDSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-29(32)26(41)30(33,17-40)43-27(29)39-18-35-23-24(36-28(34)37-25(23)39)38-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,26-27,40-41H,17H2,1-2H3,(H3,34,36,37,38)/t26-,27+,29+,30+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?

(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 588.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 134249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).