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

C20H35N4O6PS — CID 118632622

IUPACO-[(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
SMILES[2H]C[C@H]1O[C@@H](N2C=CC(=O)NC2=C)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C
InChIInChI=1S/C20H35N4O6PS/c1-12(2)24(13(3)4)31(27-9)30-17-14(5)28-19(18(17)29-20(32)22(7)26-8)23-11-10-16(25)21-15(23)6/h10-14,17-19H,6H2,1-5,7-9H3,(H,21,25)/t14-,17?,18+,19-,31?/m1/s1/i5D
InChIKeyHDBQNFRUFYXMCM-OQXHMJBASA-N
MW491.57 g/mol
LogP2.69
Rot. Bonds10

About 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

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 (PubChem CID 118632622) has the molecular formula C20H35N4O6PS and a molecular weight of 491.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-[(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
PubChem CID118632622
Molecular FormulaC20H35N4O6PS
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC NameO-[(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
SMILES[2H]C[C@H]1O[C@@H](N2C=CC(=O)NC2=C)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C
InChIInChI=1S/C20H35N4O6PS/c1-12(2)24(13(3)4)31(27-9)30-17-14(5)28-19(18(17)29-20(32)22(7)26-8)23-11-10-16(25)21-15(23)6/h10-14,17-19H,6H2,1-5,7-9H3,(H,21,25)/t14-,17?,18+,19-,31?/m1/s1/i5D
InChIKeyHDBQNFRUFYXMCM-OQXHMJBASA-N
XLogP2.69
TPSA84.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C[C@H]1O[C@@H](N2C=CC(=O)NC2=C)[C@@H](OC(=S)N(C)OC)C1OP(OC)N(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is HDBQNFRUFYXMCM-OQXHMJBASA-N. The full InChI is InChI=1S/C20H35N4O6PS/c1-12(2)24(13(3)4)31(27-9)30-17-14(5)28-19(18(17)29-20(32)22(7)26-8)23-11-10-16(25)21-15(23)6/h10-14,17-19H,6H2,1-5,7-9H3,(H,21,25)/t14-,17?,18+,19-,31?/m1/s1/i5D.
What are the key properties of 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?
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 has a molecular weight of 491.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118632622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).