[[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne

C55H78N10O28P6S5 — CID 161415341

About [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne

[[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne (PubChem CID 161415341) has the molecular formula C55H78N10O28P6S5 and a molecular weight of 1673.45 g/mol. Its IUPAC name is [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne.

Molecular Properties

• Compound Name: [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne
• PubChem CID: 161415341
• Molecular Formula: C55H78N10O28P6S5
• Molecular Weight: 1673.45 g/mol
• Exact Mass: 1672.20
• IUPAC Name: [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne
• SMILES: C#CC#CC#CC#CC.CC#CC#CC#CC.CC(C)(CN)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CC(C)(CNC(=O)CCCCC1SCC2NC(=O)NC21)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C24H41N6O15P3S3.C14H27N4O13P3S2.C9H4.C8H6/c1-24(2,12-26-19(31)6-4-3-5-17-21-14(11-49-17)27-22(32)29-21)51-50-13-41-15-9-20(30-8-7-18(25)28-23(30)33)43-16(15)10-42-47(37,38)45-48(39,40)44-46(34,35)36;1-14(2,7-15)36-35-8-27-9-5-12(18-4-3-11(16)17-13(18)19)29-10(9)6-28-33(23,24)31-34(25,26)30-32(20,21)22;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h7-8,14-17,20-21H,3-6,9-13H2,1-2H3,(H,26,31)(H,37,38)(H,39,40)(H2,25,28,33)(H2,27,29,32)(H2,34,35,36);3-4,9-10,12H,5-8,15H2,1-2H3,(H,23,24)(H,25,26)(H2,16,17,19)(H2,20,21,22);1H,2H3;1-2H3/t14?,15?,16-,17?,20-,21?;9?,10-,12-;;/m11../s1
• InChIKey: VVZXOUAXKRONOY-OZCYAWDOSA-N
• XLogP: 4.40
• TPSA: 574.63 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne?

The IUPAC name of [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne (CID 161415341) is [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne.

What is the SMILES notation for [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne?

The canonical SMILES for [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne is C#CC#CC#CC#CC.CC#CC#CC#CC.CC(C)(CN)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CC(C)(CNC(=O)CCCCC1SCC2NC(=O)NC21)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne?

The InChIKey is VVZXOUAXKRONOY-OZCYAWDOSA-N. The full InChI is InChI=1S/C24H41N6O15P3S3.C14H27N4O13P3S2.C9H4.C8H6/c1-24(2,12-26-19(31)6-4-3-5-17-21-14(11-49-17)27-22(32)29-21)51-50-13-41-15-9-20(30-8-7-18(25)28-23(30)33)43-16(15)10-42-47(37,38)45-48(39,40)44-46(34,35)36;1-14(2,7-15)36-35-8-27-9-5-12(18-4-3-11(16)17-13(18)19)29-10(9)6-28-33(23,24)31-34(25,26)30-32(20,21)22;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h7-8,14-17,20-21H,3-6,9-13H2,1-2H3,(H,26,31)(H,37,38)(H,39,40)(H2,25,28,33)(H2,27,29,32)(H2,34,35,36);3-4,9-10,12H,5-8,15H2,1-2H3,(H,23,24)(H,25,26)(H2,16,17,19)(H2,20,21,22);1H,2H3;1-2H3/t14?,15?,16-,17?,20-,21?;9?,10-,12-;;/m11../s1.

What are the key properties of [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne?

[[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne has a molecular weight of 1673.45 g/mol, XLogP of 4.40, 34 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne is sourced from PubChem (CID 161415341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).