6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate

C30H54N5O7P — CID 162485390

IUPAC6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]CC1OC(N2C=C(C)C(NCCCCCCOC(=O)CCC(C)=O)NC2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C30H54N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27,29,32H,9-18H2,1-8H3,(H,33,38)/b31-20+/t25?,26-,27?,29?,43?/m1/s1/i8D
InChIKeyUBIILUOBLQCNIY-IXRVWZOUSA-N
MW628.77 g/mol
LogP5.23
Rot. Bonds21

About 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate

6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate (PubChem CID 162485390) has the molecular formula C30H54N5O7P and a molecular weight of 628.77 g/mol. Its IUPAC name is 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate.

Molecular Properties

Compound Name6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate
PubChem CID162485390
Molecular FormulaC30H54N5O7P
Molecular Weight628.77 g/mol
Exact Mass628.38
IUPAC Name6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate
SMILES[2H]CC1OC(N2C=C(C)C(NCCCCCCOC(=O)CCC(C)=O)NC2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C30H54N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27,29,32H,9-18H2,1-8H3,(H,33,38)/b31-20+/t25?,26-,27?,29?,43?/m1/s1/i8D
InChIKeyUBIILUOBLQCNIY-IXRVWZOUSA-N
XLogP5.23
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate?
The IUPAC name of 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate (CID 162485390) is 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate.
What is the SMILES notation for 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate?
The canonical SMILES for 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate is [2H]CC1OC(N2C=C(C)C(NCCCCCCOC(=O)CCC(C)=O)NC2=O)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C.
What is the InChIKey of 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate?
The InChIKey is UBIILUOBLQCNIY-IXRVWZOUSA-N. The full InChI is InChI=1S/C30H54N5O7P/c1-9-31-20-40-43(35(21(2)3)22(4)5)42-26-18-27(41-25(26)8)34-19-23(6)29(33-30(34)38)32-16-12-10-11-13-17-39-28(37)15-14-24(7)36/h19-22,25-27,29,32H,9-18H2,1-8H3,(H,33,38)/b31-20+/t25?,26-,27?,29?,43?/m1/s1/i8D.
What are the key properties of 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate?
6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate has a molecular weight of 628.77 g/mol, XLogP of 5.23, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]hexyl 4-oxopentanoate is sourced from PubChem (CID 162485390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).