[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate

C81H100FN12O23P2- — CID 157314890

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate (PubChem CID 157314890) has the molecular formula C81H100FN12O23P2- and a molecular weight of 1691.70 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate
• PubChem CID: 157314890
• Molecular Formula: C81H100FN12O23P2-
• Molecular Weight: 1691.70 g/mol
• Exact Mass: 1690.66
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate
• SMILES: C=CCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.C=CCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#N.CF.N[C@@H](Cc1ccccc1)C(=O)O.Nc1ccn([C@H]2CC(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3O)[C@@H](COP(=O)([O-])O)O2)c(=O)n1.[2H]C
• InChI: InChI=1S/C26H28N2O4.C25H29NO4.C19H26N8O13P2.C9H11NO2.CH3F.CH4/c1-2-3-14-23(29)19-22(17-20-10-6-4-7-11-20)25(30)28-24(26(31)32-16-15-27)18-21-12-8-5-9-13-21;1-3-4-15-22(27)18-21(16-19-11-7-5-8-12-19)24(28)26-23(25(29)30-2)17-20-13-9-6-10-14-20;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2;/h2,4-13,22,24H,1,3,14,16-19H2,(H,28,30);3,5-14,21,23H,1,4,15-18H2,2H3,(H,26,28);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);1-5,8H,6,10H2,(H,11,12);1H3;1H4/p-1/t22-,24+;21-,23+;8?,9-,10-,12-,14?,15+,18-;8-;;/m1110../s1/i;;;;;1D
• InChIKey: BDMAAJKSZPLJIL-DGCWGZOHSA-M
• XLogP: 6.23
• TPSA: 546.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate?

The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate (CID 157314890) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate?

The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate is C=CCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.C=CCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#N.CF.N[C@@H](Cc1ccccc1)C(=O)O.Nc1ccn([C@H]2CC(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3O)[C@@H](COP(=O)([O-])O)O2)c(=O)n1.[2H]C.

What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate?

The InChIKey is BDMAAJKSZPLJIL-DGCWGZOHSA-M. The full InChI is InChI=1S/C26H28N2O4.C25H29NO4.C19H26N8O13P2.C9H11NO2.CH3F.CH4/c1-2-3-14-23(29)19-22(17-20-10-6-4-7-11-20)25(30)28-24(26(31)32-16-15-27)18-21-12-8-5-9-13-21;1-3-4-15-22(27)18-21(16-19-11-7-5-8-12-19)24(28)26-23(25(29)30-2)17-20-13-9-6-10-14-20;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2;/h2,4-13,22,24H,1,3,14,16-19H2,(H,28,30);3,5-14,21,23H,1,4,15-18H2,2H3,(H,26,28);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);1-5,8H,6,10H2,(H,11,12);1H3;1H4/p-1/t22-,24+;21-,23+;8?,9-,10-,12-,14?,15+,18-;8-;;/m1110../s1/i;;;;;1D.

What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate?

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate has a molecular weight of 1691.70 g/mol, XLogP of 6.23, 38 rotatable bonds, 10 hydrogen bond donors, and 30 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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 157314890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).