O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane

C20H37N4O8PS — CID 161082228

IUPACO-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C19H33N4O7PS.CH4O/c1-11(2)23(12(3)4)31(27-8)30-15-13(5)28-17(16(15)29-19(32)21(6)26-7)22-10-9-14(24)20-18(22)25;1-2/h9-13,15-17H,1-8H3,(H,20,24,25);2H,1H3/t13-,15?,16+,17-,31?;/m1./s1/i5D;2T
InChIKeyUGBFWWCQDWOSDE-VMTWLBJISA-N
MW527.59 g/mol
LogP1.60
Rot. Bonds10

About O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane

O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane (PubChem CID 161082228) has the molecular formula C20H37N4O8PS and a molecular weight of 527.59 g/mol. Its IUPAC name is O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane.

Molecular Properties

Compound NameO-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane
PubChem CID161082228
Molecular FormulaC20H37N4O8PS
Molecular Weight527.59 g/mol
Exact Mass527.22
IUPAC NameO-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C19H33N4O7PS.CH4O/c1-11(2)23(12(3)4)31(27-8)30-15-13(5)28-17(16(15)29-19(32)21(6)26-7)22-10-9-14(24)20-18(22)25;1-2/h9-13,15-17H,1-8H3,(H,20,24,25);2H,1H3/t13-,15?,16+,17-,31?;/m1./s1/i5D;2T
InChIKeyUGBFWWCQDWOSDE-VMTWLBJISA-N
XLogP1.60
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane with MolForge

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Related Compounds

O-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] N-methoxy-N-methylcarbamothioate
CID 118632622
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide
CID 129062337
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
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
[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylsulfamoyloxymethyl)oxolan-3-yl] acetate
CID 5274318
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953345
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225
1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 159184781

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane?
The IUPAC name of O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane (CID 161082228) is O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane.
What is the SMILES notation for O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane?
The canonical SMILES for O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane?
The InChIKey is UGBFWWCQDWOSDE-VMTWLBJISA-N. The full InChI is InChI=1S/C19H33N4O7PS.CH4O/c1-11(2)23(12(3)4)31(27-8)30-15-13(5)28-17(16(15)29-19(32)21(6)26-7)22-10-9-14(24)20-18(22)25;1-2/h9-13,15-17H,1-8H3,(H,20,24,25);2H,1H3/t13-,15?,16+,17-,31?;/m1./s1/i5D;2T.
What are the key properties of O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane?
O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane has a molecular weight of 527.59 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3S,5R)-5-(deuteriomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl] N-methoxy-N-methylcarbamothioate;tritiooxymethane is sourced from PubChem (CID 161082228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).