[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

C36H37N11O15P2S-2 — CID 140829687

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 140829687) has the molecular formula C36H37N11O15P2S-2 and a molecular weight of 957.77 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 140829687
• Molecular Formula: C36H37N11O15P2S-2
• Molecular Weight: 957.77 g/mol
• Exact Mass: 957.17
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C=CCCC(=O)NCc1nc(C(=O)OC2[C@@H](COP(=O)([O-])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)([O-])O)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O)c(-c2ccc(C#N)cc2)s1
• InChI: InChI=1S/C36H39N11O15P2S/c1-2-3-4-24(48)40-13-25-45-27(31(65-25)19-7-5-18(12-37)6-8-19)35(50)61-30-22(60-34(29(30)49)47-17-43-28-32(39)41-16-42-33(28)47)15-58-64(55,56)62-20-11-26(46-10-9-23(38)44-36(46)51)59-21(20)14-57-63(52,53)54/h2,5-10,16-17,20-22,26,29-30,34,49H,1,3-4,11,13-15H2,(H,40,48)(H,55,56)(H2,38,44,51)(H2,39,41,42)(H2,52,53,54)/p-2/t20?,21-,22-,26-,29+,30?,34-/m1/s1
• InChIKey: XPHSEPXWTIDRGY-FEHISPRTSA-L
• XLogP: -0.06
• TPSA: 389.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.77
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (CID 140829687) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is C=CCCC(=O)NCc1nc(C(=O)OC2[C@@H](COP(=O)([O-])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)([O-])O)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O)c(-c2ccc(C#N)cc2)s1.

What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is XPHSEPXWTIDRGY-FEHISPRTSA-L. The full InChI is InChI=1S/C36H39N11O15P2S/c1-2-3-4-24(48)40-13-25-45-27(31(65-25)19-7-5-18(12-37)6-8-19)35(50)61-30-22(60-34(29(30)49)47-17-43-28-32(39)41-16-42-33(28)47)15-58-64(55,56)62-20-11-26(46-10-9-23(38)44-36(46)51)59-21(20)14-57-63(52,53)54/h2,5-10,16-17,20-22,26,29-30,34,49H,1,3-4,11,13-15H2,(H,40,48)(H,55,56)(H2,38,44,51)(H2,39,41,42)(H2,52,53,54)/p-2/t20?,21-,22-,26-,29+,30?,34-/m1/s1.

What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 957.77 g/mol, XLogP of -0.06, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[5-(4-cyanophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-thiazole-4-carbonyl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 140829687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).