[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane

C83H97N22O33P4-5 — CID 160879282

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane (PubChem CID 160879282) has the molecular formula C83H97N22O33P4-5 and a molecular weight of 2054.71 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane
• PubChem CID: 160879282
• Molecular Formula: C83H97N22O33P4-5
• Molecular Weight: 2054.71 g/mol
• Exact Mass: 2053.56
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane
• SMILES: C.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(-n3cccc3)cc2)o1.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(-n3cccc3)cc2)o1.CC.CCO
• InChI: InChI=1S/2C39H43N11O16P2.C2H6O.C2H6.CH4/c2*1-2-3-6-27(51)42-16-28-47-30(33(64-28)21-7-9-22(10-8-21)48-12-4-5-13-48)38(53)65-34-25(63-37(32(34)52)50-20-45-31-35(41)43-19-44-36(31)50)18-61-68(58,59)66-23-15-29(49-14-11-26(40)46-39(49)54)62-24(23)17-60-67(55,56)57;1-2-3;1-2;/h2*2,4-5,7-14,19-20,23-25,29,32,34,37,52H,1,3,6,15-18H2,(H,42,51)(H,58,59)(H2,40,46,54)(H2,41,43,44)(H2,55,56,57);3H,2H2,1H3;1-2H3;1H4/p-5/t2*23?,24-,25-,29-,32+,34?,37-;;;/m11.../s1
• InChIKey: SMUZJCQGRVOXJI-YBEJBKIYSA-I
• XLogP: 1.82
• TPSA: 790.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 52
• Rotatable Bonds: 38
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.71
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	52

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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane?

The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane (CID 160879282) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane.

What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane?

The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane is C.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(-n3cccc3)cc2)o1.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(-n3cccc3)cc2)o1.CC.CCO.

What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane?

The InChIKey is SMUZJCQGRVOXJI-YBEJBKIYSA-I. The full InChI is InChI=1S/2C39H43N11O16P2.C2H6O.C2H6.CH4/c2*1-2-3-6-27(51)42-16-28-47-30(33(64-28)21-7-9-22(10-8-21)48-12-4-5-13-48)38(53)65-34-25(63-37(32(34)52)50-20-45-31-35(41)43-19-44-36(31)50)18-61-68(58,59)66-23-15-29(49-14-11-26(40)46-39(49)54)62-24(23)17-60-67(55,56)57;1-2-3;1-2;/h2*2,4-5,7-14,19-20,23-25,29,32,34,37,52H,1,3,6,15-18H2,(H,42,51)(H,58,59)(H2,40,46,54)(H2,41,43,44)(H2,55,56,57);3H,2H2,1H3;1-2H3;1H4/p-5/t2*23?,24-,25-,29-,32+,34?,37-;;;/m11.../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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane?

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane has a molecular weight of 2054.71 g/mol, XLogP of 1.82, 38 rotatable bonds, 10 hydrogen bond donors, and 52 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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-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)-4-hydroxy-3-[2-[(pent-4-enoylamino)methyl]-5-(4-pyrrol-1-ylphenyl)-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane is sourced from PubChem (CID 160879282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).