N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane

C21H36FN4O6P — CID 160780396

IUPACN-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane
SMILES[2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(F)C1OP(OCC=C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C20H32FN4O5P.CH4O/c1-8-11-28-31(25(12(2)3)13(4)5)30-18-14(6)29-19(17(18)21)24-10-9-16(22-15(7)26)23-20(24)27;1-2/h8-10,12-14,17-19H,1,11H2,2-7H3,(H,22,23,26,27);2H,1H3/i6D;2T
InChIKeySAMPHBAMQXQATL-QDPNYKLKSA-N
MW493.53 g/mol
LogP3.00
Rot. Bonds11

About N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane

N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane (PubChem CID 160780396) has the molecular formula C21H36FN4O6P and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane.

Molecular Properties

Compound NameN-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane
PubChem CID160780396
Molecular FormulaC21H36FN4O6P
Molecular Weight493.53 g/mol
Exact Mass493.25
IUPAC NameN-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane
SMILES[2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(F)C1OP(OCC=C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C20H32FN4O5P.CH4O/c1-8-11-28-31(25(12(2)3)13(4)5)30-18-14(6)29-19(17(18)21)24-10-9-16(22-15(7)26)23-20(24)27;1-2/h8-10,12-14,17-19H,1,11H2,2-7H3,(H,22,23,26,27);2H,1H3/i6D;2T
InChIKeySAMPHBAMQXQATL-QDPNYKLKSA-N
XLogP3.00
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O-[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(1-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
CID 88615184
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 159814600
3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 58287971
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate
CID 59016530
4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;deuteriomethane;3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;3-[5-(deuteriomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;methyl (E)-3-[4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate;methyl prop-2-enoate;tritiomethane;bis(tritiooxymethane)
CID 161354665
S-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethyl-4-(prop-2-enoxycarbonylamino)butanethioate
CID 88557560
5-(tert-butyldisulfanyl)pentan-1-ol;1-[4-[5-(tert-butyldisulfanyl)pentoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-fluorooxolan-2-yl]pyrimidine-2,4-dione;N-[chloro-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine;1-[5-(deuteriomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;bis(tritiooxymethane);uranium
CID 160701918
N-[1-[4-[[(1S,3aS)-3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indol-1-yl]oxy]-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;sulfane;tritiooxymethane
CID 161251353
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 169408484
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(3-oxopropoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-methylmethanamine
CID 143535446

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane?
The IUPAC name of N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane (CID 160780396) is N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane.
What is the SMILES notation for N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane?
The canonical SMILES for N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane is [2H]CC1OC(n2ccc(NC(C)=O)nc2=O)C(F)C1OP(OCC=C)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane?
The InChIKey is SAMPHBAMQXQATL-QDPNYKLKSA-N. The full InChI is InChI=1S/C20H32FN4O5P.CH4O/c1-8-11-28-31(25(12(2)3)13(4)5)30-18-14(6)29-19(17(18)21)24-10-9-16(22-15(7)26)23-20(24)27;1-2/h8-10,12-14,17-19H,1,11H2,2-7H3,(H,22,23,26,27);2H,1H3/i6D;2T.
What are the key properties of N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane?
N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane has a molecular weight of 493.53 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane is sourced from PubChem (CID 160780396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).