[[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C53H76N9O23P3 — CID 167542839

About [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167542839) has the molecular formula C53H76N9O23P3 and a molecular weight of 1300.15 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 167542839
• Molecular Formula: C53H76N9O23P3
• Molecular Weight: 1300.15 g/mol
• Exact Mass: 1299.43
• IUPAC Name: [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COCCOCCOCCOCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCC#Cc2cn([C@H]3CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)-c2ccccc21
• InChI: InChI=1S/C53H76N9O23P3/c1-74-25-26-78-33-34-80-31-28-76-23-20-56-46(63)14-6-7-15-48(65)60-37-40-9-2-3-11-43(40)51-50(44-12-4-5-13-45(44)60)58-59-62(51)21-24-77-29-32-81-36-35-79-30-27-75-22-18-47(64)55-19-8-10-41-38-61(53(66)57-52(41)54)49-17-16-42(83-49)39-82-87(70,71)85-88(72,73)84-86(67,68)69/h2-5,9,11-13,38,42,49H,6-7,14-37,39H2,1H3,(H,55,64)(H,56,63)(H,70,71)(H,72,73)(H2,54,57,66)(H2,67,68,69)/t42-,49+/m0/s1
• InChIKey: URXWASJCGODXRV-MXLQDKPYSA-N
• XLogP: 2.62
• TPSA: 413.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.15
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167542839) is [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COCCOCCOCCOCCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCC#Cc2cn([C@H]3CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)-c2ccccc21.

What is the InChIKey of [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is URXWASJCGODXRV-MXLQDKPYSA-N. The full InChI is InChI=1S/C53H76N9O23P3/c1-74-25-26-78-33-34-80-31-28-76-23-20-56-46(63)14-6-7-15-48(65)60-37-40-9-2-3-11-43(40)51-50(44-12-4-5-13-45(44)60)58-59-62(51)21-24-77-29-32-81-36-35-79-30-27-75-22-18-47(64)55-19-8-10-41-38-61(53(66)57-52(41)54)49-17-16-42(83-49)39-82-87(70,71)85-88(72,73)84-86(67,68)69/h2-5,9,11-13,38,42,49H,6-7,14-37,39H2,1H3,(H,55,64)(H,56,63)(H,70,71)(H,72,73)(H2,54,57,66)(H2,67,68,69)/t42-,49+/m0/s1.

What are the key properties of [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1300.15 g/mol, XLogP of 2.62, 41 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[13-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167542839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).