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

C25H39N4O8P — CID 157313139

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N
InChIInChI=1S/C25H39N4O8P/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)/i30D
InChIKeyWOUVZTIZJLVRBD-OBXIQSIWSA-N
MW555.59 g/mol
LogP2.97
Rot. Bonds19

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

6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate (PubChem CID 157313139) has the molecular formula C25H39N4O8P and a molecular weight of 555.59 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.

Molecular Properties

Compound Name6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
PubChem CID157313139
Molecular FormulaC25H39N4O8P
Molecular Weight555.59 g/mol
Exact Mass555.26
IUPAC Name6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N
InChIInChI=1S/C25H39N4O8P/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)/i30D
InChIKeyWOUVZTIZJLVRBD-OBXIQSIWSA-N
XLogP2.97
TPSA162.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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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?
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 (CID 157313139) is 6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate.
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?
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 is [2H]OCC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)OCCC#N.
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?
The InChIKey is WOUVZTIZJLVRBD-OBXIQSIWSA-N. The full InChI is InChI=1S/C25H39N4O8P/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)/i30D.
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?
6-[[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate has a molecular weight of 555.59 g/mol, XLogP of 2.97, 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 is sourced from PubChem (CID 157313139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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