N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane

C33H54N5O7PSi — CID 160612711

IUPACN-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C32H50N5O6PSi.CH4O/c1-21(2)37(22(3)4)44(40-19-18-33-10)42-26-24(6)41-30(27(26)43-45(11,12)32(7,8)9)36-20-23(5)28(35-31(36)39)34-29(38)25-16-14-13-15-17-25;1-2/h13-17,20-22,24,26-27,30H,18-19H2,1-9,11-12H3,(H,34,35,38,39);2H,1H3/t24-,26+,27?,30-,44?;/m1./s1/i6D;2T
InChIKeyRFROUIGTQMNNKN-YJSGLTEDSA-N
MW694.90 g/mol
LogP6.39
Rot. Bonds14

About N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane

N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane (PubChem CID 160612711) has the molecular formula C33H54N5O7PSi and a molecular weight of 694.90 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
PubChem CID160612711
Molecular FormulaC33H54N5O7PSi
Molecular Weight694.90 g/mol
Exact Mass694.37
IUPAC NameN-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C32H50N5O6PSi.CH4O/c1-21(2)37(22(3)4)44(40-19-18-33-10)42-26-24(6)41-30(27(26)43-45(11,12)32(7,8)9)36-20-23(5)28(35-31(36)39)34-29(38)25-16-14-13-15-17-25;1-2/h13-17,20-22,24,26-27,30H,18-19H2,1-9,11-12H3,(H,34,35,38,39);2H,1H3/t24-,26+,27?,30-,44?;/m1./s1/i6D;2T
InChIKeyRFROUIGTQMNNKN-YJSGLTEDSA-N
XLogP6.39
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane?
The IUPAC name of N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane (CID 160612711) is N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane.
What is the SMILES notation for N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane?
The canonical SMILES for N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane?
The InChIKey is RFROUIGTQMNNKN-YJSGLTEDSA-N. The full InChI is InChI=1S/C32H50N5O6PSi.CH4O/c1-21(2)37(22(3)4)44(40-19-18-33-10)42-26-24(6)41-30(27(26)43-45(11,12)32(7,8)9)36-20-23(5)28(35-31(36)39)34-29(38)25-16-14-13-15-17-25;1-2/h13-17,20-22,24,26-27,30H,18-19H2,1-9,11-12H3,(H,34,35,38,39);2H,1H3/t24-,26+,27?,30-,44?;/m1./s1/i6D;2T.
What are the key properties of N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane?
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane has a molecular weight of 694.90 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane is sourced from PubChem (CID 160612711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).