benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C103H126N12O36P4 — CID 159138965

About benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159138965) has the molecular formula C103H126N12O36P4 and a molecular weight of 2232.08 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159138965
• Molecular Formula: C103H126N12O36P4
• Molecular Weight: 2232.08 g/mol
• Exact Mass: 2230.73
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(CCC)CCC)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C
• InChI: InChI=1S/C28H30N3O9P.C28H38N3O9P.C24H30N3O9P.C23H28N3O9P/c1-4-28(35)25(33)23(39-27(28)31-16-15-24(32)29-20(31)3)18-38-41(36,40-22-13-9-6-10-14-22)30-19(2)26(34)37-17-21-11-7-5-8-12-21;1-6-12-21(13-7-2)38-26(34)19(4)30-41(36,40-22-14-10-9-11-15-22)37-18-23-25(33)28(35,8-3)27(39-23)31-17-16-24(32)29-20(31)5;1-6-24(31)21(29)19(35-23(24)27-13-12-20(28)25-17(27)5)14-33-37(32,36-18-10-8-7-9-11-18)26-16(4)22(30)34-15(2)3;1-5-23(30)20(28)18(34-22(23)26-13-12-19(27)24-16(26)4)14-33-36(31,25-15(3)21(29)32-6-2)35-17-10-8-7-9-11-17/h1,5-16,19,23,25,27,33,35H,3,17-18H2,2H3,(H,29,32)(H,30,36);3,9-11,14-17,19,21,23,25,27,33,35H,5-7,12-13,18H2,1-2,4H3,(H,29,32)(H,30,36);1,7-13,15-16,19,21,23,29,31H,5,14H2,2-4H3,(H,25,28)(H,26,32);1,7-13,15,18,20,22,28,30H,4,6,14H2,2-3H3,(H,24,27)(H,25,31)/t2*19-,23+,25+,27+,28+,41?;16-,19+,21+,23+,24+,37?;15-,18+,20+,22+,23+,36?/m0000/s1
• InChIKey: KHVZFEKEEZLHSX-AZNJIEOTSA-N
• XLogP: 5.91
• TPSA: 623.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 45
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.08
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159138965) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(CCC)CCC)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KHVZFEKEEZLHSX-AZNJIEOTSA-N. The full InChI is InChI=1S/C28H30N3O9P.C28H38N3O9P.C24H30N3O9P.C23H28N3O9P/c1-4-28(35)25(33)23(39-27(28)31-16-15-24(32)29-20(31)3)18-38-41(36,40-22-13-9-6-10-14-22)30-19(2)26(34)37-17-21-11-7-5-8-12-21;1-6-12-21(13-7-2)38-26(34)19(4)30-41(36,40-22-14-10-9-11-15-22)37-18-23-25(33)28(35,8-3)27(39-23)31-17-16-24(32)29-20(31)5;1-6-24(31)21(29)19(35-23(24)27-13-12-20(28)25-17(27)5)14-33-37(32,36-18-10-8-7-9-11-18)26-16(4)22(30)34-15(2)3;1-5-23(30)20(28)18(34-22(23)26-13-12-19(27)24-16(26)4)14-33-36(31,25-15(3)21(29)32-6-2)35-17-10-8-7-9-11-17/h1,5-16,19,23,25,27,33,35H,3,17-18H2,2H3,(H,29,32)(H,30,36);3,9-11,14-17,19,21,23,25,27,33,35H,5-7,12-13,18H2,1-2,4H3,(H,29,32)(H,30,36);1,7-13,15-16,19,21,23,29,31H,5,14H2,2-4H3,(H,25,28)(H,26,32);1,7-13,15,18,20,22,28,30H,4,6,14H2,2-3H3,(H,24,27)(H,25,31)/t2*19-,23+,25+,27+,28+,41?;16-,19+,21+,23+,24+,37?;15-,18+,20+,22+,23+,36?/m0000/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2232.08 g/mol, XLogP of 5.91, 45 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;heptan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159138965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).