[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C49H60Cl2FN13O18P4 — CID 169149881

About [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 169149881) has the molecular formula C49H60Cl2FN13O18P4 and a molecular weight of 1332.89 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 169149881
• Molecular Formula: C49H60Cl2FN13O18P4
• Molecular Weight: 1332.89 g/mol
• Exact Mass: 1331.25
• IUPAC Name: [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CCCN(Cc1ccc(C#CCOP(=O)(O)CP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N(CCC)Cc5ccc(-c6cn(CCF)nn6)cc5)nc(Cl)nc43)[C@@H](O)[C@H]2O)cc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C49H60Cl2FN13O18P4/c1-3-16-61(42-36-44(57-48(50)55-42)64(25-53-36)46-40(68)38(66)34(82-46)23-80-85(73,74)27-84(70,71)72)20-30-9-7-29(8-10-30)6-5-19-79-86(75,76)28-87(77,78)81-24-35-39(67)41(69)47(83-35)65-26-54-37-43(56-49(51)58-45(37)65)62(17-4-2)21-31-11-13-32(14-12-31)33-22-63(18-15-52)60-59-33/h7-14,22,25-26,34-35,38-41,46-47,66-69H,3-4,15-21,23-24,27-28H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H2,70,71,72)/t34-,35-,38+,39+,40+,41+,46-,47-/m1/s1
• InChIKey: DIJJUTLXEXREMR-KHQJWXNISA-N
• XLogP: 4.32
• TPSA: 420.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.89
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 169149881) is [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCCN(Cc1ccc(C#CCOP(=O)(O)CP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N(CCC)Cc5ccc(-c6cn(CCF)nn6)cc5)nc(Cl)nc43)[C@@H](O)[C@H]2O)cc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is DIJJUTLXEXREMR-KHQJWXNISA-N. The full InChI is InChI=1S/C49H60Cl2FN13O18P4/c1-3-16-61(42-36-44(57-48(50)55-42)64(25-53-36)46-40(68)38(66)34(82-46)23-80-85(73,74)27-84(70,71)72)20-30-9-7-29(8-10-30)6-5-19-79-86(75,76)28-87(77,78)81-24-35-39(67)41(69)47(83-35)65-26-54-37-43(56-49(51)58-45(37)65)62(17-4-2)21-31-11-13-32(14-12-31)33-22-63(18-15-52)60-59-33/h7-14,22,25-26,34-35,38-41,46-47,66-69H,3-4,15-21,23-24,27-28H2,1-2H3,(H,73,74)(H,75,76)(H,77,78)(H2,70,71,72)/t34-,35-,38+,39+,40+,41+,46-,47-/m1/s1.

What are the key properties of [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1332.89 g/mol, XLogP of 4.32, 27 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[3-[[[(2R,3R,4S,5R)-5-[2-chloro-6-[[4-[1-(2-fluoroethyl)triazol-4-yl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxyprop-1-ynyl]phenyl]methyl-propylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 169149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).