(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol

C44H39ClFN5O4 — CID 140960207

About (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol (PubChem CID 140960207) has the molecular formula C44H39ClFN5O4 and a molecular weight of 756.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
• PubChem CID: 140960207
• Molecular Formula: C44H39ClFN5O4
• Molecular Weight: 756.28 g/mol
• Exact Mass: 755.27
• IUPAC Name: (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
• SMILES: O[C@H]1[C@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)O[C@](CF)(COCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C44H39ClFN5O4/c45-39-36-40(49-42(48-39)50-44(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)51(30-47-36)41-37(52)38(54-27-32-18-8-2-9-19-32)43(28-46,55-41)29-53-26-31-16-6-1-7-17-31/h1-25,30,37-38,41,52H,26-29H2,(H,48,49,50)/t37-,38+,41-,43-/m1/s1
• InChIKey: BXYYISLKTFLVJI-JZBCXYDMSA-N
• XLogP: 8.28
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.28
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol (CID 140960207) is (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol is O[C@H]1[C@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)O[C@](CF)(COCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol?

The InChIKey is BXYYISLKTFLVJI-JZBCXYDMSA-N. The full InChI is InChI=1S/C44H39ClFN5O4/c45-39-36-40(49-42(48-39)50-44(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)51(30-47-36)41-37(52)38(54-27-32-18-8-2-9-19-32)43(28-46,55-41)29-53-26-31-16-6-1-7-17-31/h1-25,30,37-38,41,52H,26-29H2,(H,48,49,50)/t37-,38+,41-,43-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol?

(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol has a molecular weight of 756.28 g/mol, XLogP of 8.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 140960207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).