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

C25H39N6O8PS2 — CID 88615184

IUPACO-[(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
SMILES[2H]C[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC(=S)N2CCS(=O)(=O)CC2)C1OP(OC(C)[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C25H39N6O8PS2/c1-15(2)31(16(3)4)40(38-19(7)26-8)39-21-17(5)36-23(30-10-9-20(27-18(6)32)28-24(30)33)22(21)37-25(41)29-11-13-42(34,35)14-12-29/h9-10,15-17,19,21-23H,11-14H2,1-7H3,(H,27,28,32,33)/t17-,19?,21?,22+,23-,40?/m1/s1/i5D
InChIKeyPHWZQNVOUBZHTL-SWKHKAQVSA-N
MW647.74 g/mol
LogP2.53
Rot. Bonds11

About 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

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 (PubChem CID 88615184) has the molecular formula C25H39N6O8PS2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-[(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
PubChem CID88615184
Molecular FormulaC25H39N6O8PS2
Molecular Weight647.74 g/mol
Exact Mass647.21
IUPAC NameO-[(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
SMILES[2H]C[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC(=S)N2CCS(=O)(=O)CC2)C1OP(OC(C)[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C25H39N6O8PS2/c1-15(2)31(16(3)4)40(38-19(7)26-8)39-21-17(5)36-23(30-10-9-20(27-18(6)32)28-24(30)33)22(21)37-25(41)29-11-13-42(34,35)14-12-29/h9-10,15-17,19,21-23H,11-14H2,1-7H3,(H,27,28,32,33)/t17-,19?,21?,22+,23-,40?/m1/s1/i5D
InChIKeyPHWZQNVOUBZHTL-SWKHKAQVSA-N
XLogP2.53
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
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
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
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC(=S)N2CCS(=O)(=O)CC2)C1OP(OC(C)[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is PHWZQNVOUBZHTL-SWKHKAQVSA-N. The full InChI is InChI=1S/C25H39N6O8PS2/c1-15(2)31(16(3)4)40(38-19(7)26-8)39-21-17(5)36-23(30-10-9-20(27-18(6)32)28-24(30)33)22(21)37-25(41)29-11-13-42(34,35)14-12-29/h9-10,15-17,19,21-23H,11-14H2,1-7H3,(H,27,28,32,33)/t17-,19?,21?,22+,23-,40?/m1/s1/i5D.
What are the key properties of 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?
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 has a molecular weight of 647.74 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88615184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).