6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate

C25H41N4O7P — CID 158307199

IUPAC6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)O/C=N/CC
InChIInChI=1S/C25H41N4O7P/c1-6-26-17-34-37(5)36-21-15-22(35-20(21)4)29-16-18(2)24(28-25(29)32)27-13-9-7-8-10-14-33-23(31)12-11-19(3)30/h16-17,20-22H,6-15H2,1-5H3,(H,27,28,32)/b26-17+/i4D
InChIKeyCADOLSFUBRRVNQ-NULSGKIJSA-N
MW541.60 g/mol
LogP4.14
Rot. Bonds18

About 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate

6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate (PubChem CID 158307199) has the molecular formula C25H41N4O7P and a molecular weight of 541.60 g/mol. Its IUPAC name is 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate.

Molecular Properties

Compound Name6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
PubChem CID158307199
Molecular FormulaC25H41N4O7P
Molecular Weight541.60 g/mol
Exact Mass541.28
IUPAC Name6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)O/C=N/CC
InChIInChI=1S/C25H41N4O7P/c1-6-26-17-34-37(5)36-21-15-22(35-20(21)4)29-16-18(2)24(28-25(29)32)27-13-9-7-8-10-14-33-23(31)12-11-19(3)30/h16-17,20-22H,6-15H2,1-5H3,(H,27,28,32)/b26-17+/i4D
InChIKeyCADOLSFUBRRVNQ-NULSGKIJSA-N
XLogP4.14
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?
The IUPAC name of 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate (CID 158307199) is 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate.
What is the SMILES notation for 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?
The canonical SMILES for 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate is [2H]CC1OC(n2cc(C)c(NCCCCCCOC(=O)CCC(C)=O)nc2=O)CC1OP(C)O/C=N/CC.
What is the InChIKey of 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?
The InChIKey is CADOLSFUBRRVNQ-NULSGKIJSA-N. The full InChI is InChI=1S/C25H41N4O7P/c1-6-26-17-34-37(5)36-21-15-22(35-20(21)4)29-16-18(2)24(28-25(29)32)27-13-9-7-8-10-14-33-23(31)12-11-19(3)30/h16-17,20-22H,6-15H2,1-5H3,(H,27,28,32)/b26-17+/i4D.
What are the key properties of 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate?
6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate has a molecular weight of 541.60 g/mol, XLogP of 4.14, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[5-(deuteriomethyl)-4-[ethyliminomethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate is sourced from PubChem (CID 158307199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).