2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane

C59H97N7O13P2 — CID 159623249

About 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane

2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane (PubChem CID 159623249) has the molecular formula C59H97N7O13P2 and a molecular weight of 1177.42 g/mol. Its IUPAC name is 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane.

Molecular Properties

• Compound Name: 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane
• PubChem CID: 159623249
• Molecular Formula: C59H97N7O13P2
• Molecular Weight: 1177.42 g/mol
• Exact Mass: 1176.68
• IUPAC Name: 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane
• SMILES: CCCOP(OCCOCCNC(=O)OCCC1[C@H]2CCC#CCC[C@@H]12)N(C(C)C)C(C)C.[2H]OC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)OCCC3[C@H]4CCC#CCC[C@@H]34)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.[3H]C
• InChI: InChI=1S/C33H48N5O8P.C25H45N2O5P.CH4/c1-22(2)38(23(3)4)47(44-17-10-15-34)46-28-19-30(45-29(28)21-39)37-20-24(31(40)36-32(37)41)11-9-16-35-33(42)43-18-14-27-25-12-7-5-6-8-13-26(25)27;1-6-15-31-33(27(20(2)3)21(4)5)32-19-18-29-17-14-26-25(28)30-16-13-24-22-11-9-7-8-10-12-23(22)24;/h9,11,20,22-23,25-30,39H,7-8,10,12-14,16-19,21H2,1-4H3,(H,35,42)(H,36,40,41);20-24H,6,9-19H2,1-5H3,(H,26,28);1H4/b11-9+;;/t25-,26+,27?,28?,29-,30-,47?;22-,23+,24?,33?;/m1../s1/i39D;;1T
• InChIKey: MODVYAAUTNHDFC-XNSQQBRFSA-N
• XLogP: 10.03
• TPSA: 237.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.42
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane?

The IUPAC name of 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane (CID 159623249) is 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane.

What is the SMILES notation for 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane?

The canonical SMILES for 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane is CCCOP(OCCOCCNC(=O)OCCC1[C@H]2CCC#CCC[C@@H]12)N(C(C)C)C(C)C.[2H]OC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)OCCC3[C@H]4CCC#CCC[C@@H]34)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.[3H]C.

What is the InChIKey of 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane?

The InChIKey is MODVYAAUTNHDFC-XNSQQBRFSA-N. The full InChI is InChI=1S/C33H48N5O8P.C25H45N2O5P.CH4/c1-22(2)38(23(3)4)47(44-17-10-15-34)46-28-19-30(45-29(28)21-39)37-20-24(31(40)36-32(37)41)11-9-16-35-33(42)43-18-14-27-25-12-7-5-6-8-13-26(25)27;1-6-15-31-33(27(20(2)3)21(4)5)32-19-18-29-17-14-26-25(28)30-16-13-24-22-11-9-7-8-10-12-23(22)24;/h9,11,20,22-23,25-30,39H,7-8,10,12-14,16-19,21H2,1-4H3,(H,35,42)(H,36,40,41);20-24H,6,9-19H2,1-5H3,(H,26,28);1H4/b11-9+;;/t25-,26+,27?,28?,29-,30-,47?;22-,23+,24?,33?;/m1../s1/i39D;;1T.

What are the key properties of 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane?

2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane has a molecular weight of 1177.42 g/mol, XLogP of 10.03, 33 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane is sourced from PubChem (CID 159623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).