N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C27H36N5O6P — CID 159187248

IUPACN-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C[C@@]12COC([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C27H36N5O6P/c1-17(2)32(18(3)4)39(36-14-13-28-7)38-22-21-25(37-27(22,6)16-35-21)31-15-19(5)23(30-26(31)34)29-24(33)20-11-9-8-10-12-20/h8-12,15,17-18,21-22,25H,13-14,16H2,1-6H3,(H,29,30,33,34)/t21?,22-,25-,27+,39?/m1/s1/i6D
InChIKeyXKRJXRVBYMELJG-KFRIQTRSSA-N
MW558.59 g/mol
LogP4.16
Rot. Bonds12

About N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 159187248) has the molecular formula C27H36N5O6P and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID159187248
Molecular FormulaC27H36N5O6P
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC NameN-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILES[2H]C[C@@]12COC([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C27H36N5O6P/c1-17(2)32(18(3)4)39(36-14-13-28-7)38-22-21-25(37-27(22,6)16-35-21)31-15-19(5)23(30-26(31)34)29-24(33)20-11-9-8-10-12-20/h8-12,15,17-18,21-22,25H,13-14,16H2,1-6H3,(H,29,30,33,34)/t21?,22-,25-,27+,39?/m1/s1/i6D
InChIKeyXKRJXRVBYMELJG-KFRIQTRSSA-N
XLogP4.16
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 159187248) is N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is [2H]C[C@@]12COC([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is XKRJXRVBYMELJG-KFRIQTRSSA-N. The full InChI is InChI=1S/C27H36N5O6P/c1-17(2)32(18(3)4)39(36-14-13-28-7)38-22-21-25(37-27(22,6)16-35-21)31-15-19(5)23(30-26(31)34)29-24(33)20-11-9-8-10-12-20/h8-12,15,17-18,21-22,25H,13-14,16H2,1-6H3,(H,29,30,33,34)/t21?,22-,25-,27+,39?/m1/s1/i6D.
What are the key properties of N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 558.59 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 159187248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).