1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)

C50H79N11O14P2 — CID 163689605

About 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)

1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane) (PubChem CID 163689605) has the molecular formula C50H79N11O14P2 and a molecular weight of 1126.22 g/mol. Its IUPAC name is 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane).

Molecular Properties

• Compound Name: 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)
• PubChem CID: 163689605
• Molecular Formula: C50H79N11O14P2
• Molecular Weight: 1126.22 g/mol
• Exact Mass: 1125.56
• IUPAC Name: 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)
• SMILES: [2H]C[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC13CC3)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[2H]C[C@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC13CC3)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.[3H]OC
• InChI: InChI=1S/C26H38N7O6P.C22H33N4O6P.2CH4O/c1-14(2)21(34)30-24-29-20-17(22(35)31-24)28-13-32(20)23-18-19(25(7,38-23)26(37-18)9-10-26)39-40(36-12-11-27-8)33(15(3)4)16(5)6;1-13(2)26(14(3)4)33(29-11-10-23-7)32-17-16-19(25-12-15(5)18(27)24-20(25)28)31-21(17,6)22(30-16)8-9-22;2*1-2/h13-16,18-19,23H,9-12H2,1-7H3,(H2,29,30,31,34,35);12-14,16-17,19H,8-11H2,1-6H3,(H,24,27,28);2*2H,1H3/t18-,19+,23-,25-,40?;16-,17+,19-,21-,33?;;/m11../s1/i7D;6D;2*2T
• InChIKey: JRVHELNRGYSNOO-HYSFARHASA-N
• XLogP: 5.55
• TPSA: 277.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.22
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)?

The IUPAC name of 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane) (CID 163689605) is 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane).

What is the SMILES notation for 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)?

The canonical SMILES for 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane) is [2H]C[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC13CC3)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[2H]C[C@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC13CC3)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.[3H]OC.

What is the InChIKey of 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)?

The InChIKey is JRVHELNRGYSNOO-HYSFARHASA-N. The full InChI is InChI=1S/C26H38N7O6P.C22H33N4O6P.2CH4O/c1-14(2)21(34)30-24-29-20-17(22(35)31-24)28-13-32(20)23-18-19(25(7,38-23)26(37-18)9-10-26)39-40(36-12-11-27-8)33(15(3)4)16(5)6;1-13(2)26(14(3)4)33(29-11-10-23-7)32-17-16-19(25-12-15(5)18(27)24-20(25)28)31-21(17,6)22(30-16)8-9-22;2*1-2/h13-16,18-19,23H,9-12H2,1-7H3,(H2,29,30,31,34,35);12-14,16-17,19H,8-11H2,1-6H3,(H,24,27,28);2*2H,1H3/t18-,19+,23-,25-,40?;16-,17+,19-,21-,33?;;/m11../s1/i7D;6D;2*2T.

What are the key properties of 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane)?

1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane) has a molecular weight of 1126.22 g/mol, XLogP of 5.55, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;bis(tritiooxymethane) is sourced from PubChem (CID 163689605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).