6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane

C26H43N4O8P — CID 159406545

About 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane

6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane (PubChem CID 159406545) has the molecular formula C26H43N4O8P and a molecular weight of 573.64 g/mol. Its IUPAC name is 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane.

Molecular Properties

• Compound Name: 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane
• PubChem CID: 159406545
• Molecular Formula: C26H43N4O8P
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.30
• IUPAC Name: 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane
• SMILES: [2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.[3H]C
• InChI: InChI=1S/C25H39N4O8P.CH4/c1-18-16-29(22-15-20(21(17-30)36-22)37-38(3)35-14-8-11-26)25(33)28-24(18)27-12-6-4-5-7-13-34-23(32)10-9-19(2)31;/h16,20-22,30H,4-10,12-15,17H2,1-3H3,(H,27,28,33);1H4/i30D;1T
• InChIKey: LOAJCUQDKMALJK-DWTHKMDXSA-N
• XLogP: 3.61
• TPSA: 162.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane?

The IUPAC name of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane (CID 159406545) is 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane.

What is the SMILES notation for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane?

The canonical SMILES for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane is [2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.[3H]C.

What is the InChIKey of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane?

The InChIKey is LOAJCUQDKMALJK-DWTHKMDXSA-N. The full InChI is InChI=1S/C25H39N4O8P.CH4/c1-18-16-29(22-15-20(21(17-30)36-22)37-38(3)35-14-8-11-26)25(33)28-24(18)27-12-6-4-5-7-13-34-23(32)10-9-19(2)31;/h16,20-22,30H,4-10,12-15,17H2,1-3H3,(H,27,28,33);1H4/i30D;1T.

What are the key properties of 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane?

6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane has a molecular weight of 573.64 g/mol, XLogP of 3.61, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate;tritiomethane is sourced from PubChem (CID 159406545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).