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

C75H89N22O37P4-5 — CID 161240310

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane (PubChem CID 161240310) has the molecular formula C75H89N22O37P4-5 and a molecular weight of 2014.55 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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane
• PubChem CID: 161240310
• Molecular Formula: C75H89N22O37P4-5
• Molecular Weight: 2014.55 g/mol
• Exact Mass: 2013.47
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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([N+](=O)[O-])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([N+](=O)[O-])cc2)o1.CC.CCO
• InChI: InChI=1S/2C35H39N11O18P2.C2H6O.C2H6.CH4/c2*1-2-3-4-23(47)38-12-24-43-26(29(62-24)17-5-7-18(8-6-17)46(51)52)34(49)63-30-21(61-33(28(30)48)45-16-41-27-31(37)39-15-40-32(27)45)14-59-66(56,57)64-19-11-25(44-10-9-22(36)42-35(44)50)60-20(19)13-58-65(53,54)55;1-2-3;1-2;/h2*2,5-10,15-16,19-21,25,28,30,33,48H,1,3-4,11-14H2,(H,38,47)(H,56,57)(H2,36,42,50)(H2,37,39,40)(H2,53,54,55);3H,2H2,1H3;1-2H3;1H4/p-5/t2*19?,20-,21-,25-,28+,30?,33-;;;/m11.../s1
• InChIKey: UZXHXHNVICHCHU-DKDYJVSXSA-I
• XLogP: 0.05
• TPSA: 867.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 54
• Rotatable Bonds: 38
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.55
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane (CID 161240310) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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([N+](=O)[O-])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([N+](=O)[O-])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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane?

The InChIKey is UZXHXHNVICHCHU-DKDYJVSXSA-I. The full InChI is InChI=1S/2C35H39N11O18P2.C2H6O.C2H6.CH4/c2*1-2-3-4-23(47)38-12-24-43-26(29(62-24)17-5-7-18(8-6-17)46(51)52)34(49)63-30-21(61-33(28(30)48)45-16-41-27-31(37)39-15-40-32(27)45)14-59-66(56,57)64-19-11-25(44-10-9-22(36)42-35(44)50)60-20(19)13-58-65(53,54)55;1-2-3;1-2;/h2*2,5-10,15-16,19-21,25,28,30,33,48H,1,3-4,11-14H2,(H,38,47)(H,56,57)(H2,36,42,50)(H2,37,39,40)(H2,53,54,55);3H,2H2,1H3;1-2H3;1H4/p-5/t2*19?,20-,21-,25-,28+,30?,33-;;;/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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane has a molecular weight of 2014.55 g/mol, XLogP of 0.05, 38 rotatable bonds, 10 hydrogen bond donors, and 54 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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-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-[5-(4-nitrophenyl)-2-[(pent-4-enoylamino)methyl]-1,3-oxazole-4-carbonyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate;ethane;ethanol;methane is sourced from PubChem (CID 161240310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).