2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate

C35H42N4O15P2 — CID 129056578

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate (PubChem CID 129056578) has the molecular formula C35H42N4O15P2 and a molecular weight of 820.68 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate
• PubChem CID: 129056578
• Molecular Formula: C35H42N4O15P2
• Molecular Weight: 820.68 g/mol
• Exact Mass: 820.21
• IUPAC Name: 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate
• SMILES: O=C(CCCCCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H42N4O15P2/c40-29(14-2-1-7-17-37-35(44)53-27-19-24-11-4-3-9-22(24)15-16-23-10-5-6-13-26(23)27)36-18-8-12-25-20-39(34(43)38-32(25)42)33-30(41)31(54-56(48,49)50)28(52-33)21-51-55(45,46)47/h3-6,9-11,13,20,27-28,30-31,33,41H,1-2,7-8,12,14,17-19,21H2,(H,36,40)(H,37,44)(H,38,42,43)(H2,45,46,47)(H2,48,49,50)/t27?,28-,30+,31?,33-/m1/s1
• InChIKey: JIIXFNYUUCFHCP-SXDKHAJTSA-N
• XLogP: 1.41
• TPSA: 285.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.68
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate?

The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate (CID 129056578) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate?

The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate is O=C(CCCCCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate?

The InChIKey is JIIXFNYUUCFHCP-SXDKHAJTSA-N. The full InChI is InChI=1S/C35H42N4O15P2/c40-29(14-2-1-7-17-37-35(44)53-27-19-24-11-4-3-9-22(24)15-16-23-10-5-6-13-26(23)27)36-18-8-12-25-20-39(34(43)38-32(25)42)33-30(41)31(54-56(48,49)50)28(52-33)21-51-55(45,46)47/h3-6,9-11,13,20,27-28,30-31,33,41H,1-2,7-8,12,14,17-19,21H2,(H,36,40)(H,37,44)(H,38,42,43)(H2,45,46,47)(H2,48,49,50)/t27?,28-,30+,31?,33-/m1/s1.

What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate?

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate has a molecular weight of 820.68 g/mol, XLogP of 1.41, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 129056578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).