3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane

C20H35N4O7P — CID 167664333

IUPAC3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
SMILES[2H]C[C@@]1(COP(OCCC#N)N(C(C)C)C(C)C)COC[C@H](n2ccc(=O)[nH]c2=O)O1.[3H]OC
InChIInChI=1S/C19H31N4O6P.CH4O/c1-14(2)23(15(3)4)30(27-10-6-8-20)28-13-19(5)12-26-11-17(29-19)22-9-7-16(24)21-18(22)25;1-2/h7,9,14-15,17H,6,10-13H2,1-5H3,(H,21,24,25);2H,1H3/t17-,19+,30?;/m1./s1/i5D;2T
InChIKeySKGXPCFDIHNEGH-WFPQEDSBSA-N
MW477.51 g/mol
LogP1.74
Rot. Bonds11

About 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane

3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane (PubChem CID 167664333) has the molecular formula C20H35N4O7P and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane.

Molecular Properties

Compound Name3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
PubChem CID167664333
Molecular FormulaC20H35N4O7P
Molecular Weight477.51 g/mol
Exact Mass477.24
IUPAC Name3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane
SMILES[2H]C[C@@]1(COP(OCCC#N)N(C(C)C)C(C)C)COC[C@H](n2ccc(=O)[nH]c2=O)O1.[3H]OC
InChIInChI=1S/C19H31N4O6P.CH4O/c1-14(2)23(15(3)4)30(27-10-6-8-20)28-13-19(5)12-26-11-17(29-19)22-9-7-16(24)21-18(22)25;1-2/h7,9,14-15,17H,6,10-13H2,1-5H3,(H,21,24,25);2H,1H3/t17-,19+,30?;/m1./s1/i5D;2T
InChIKeySKGXPCFDIHNEGH-WFPQEDSBSA-N
XLogP1.74
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165154736
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
3-[[(1R,3R,4S,7R)-1-(1-deuterioethyl)-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58338767
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
3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530271
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate
CID 167702595
3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 139306977
3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052223
3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[ethoxy(methyl)phosphoryl]cyclopropyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159139017
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 142299843
3-[[(1R,4R,5R)-6-[(E)-2-dimethoxyphosphorylethenyl]-8-(2,4-dioxopyrimidin-1-yl)-2,7-dioxabicyclo[3.3.1]nonan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174012598

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The IUPAC name of 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane (CID 167664333) is 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane.
What is the SMILES notation for 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The canonical SMILES for 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane is [2H]C[C@@]1(COP(OCCC#N)N(C(C)C)C(C)C)COC[C@H](n2ccc(=O)[nH]c2=O)O1.[3H]OC.
What is the InChIKey of 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
The InChIKey is SKGXPCFDIHNEGH-WFPQEDSBSA-N. The full InChI is InChI=1S/C19H31N4O6P.CH4O/c1-14(2)23(15(3)4)30(27-10-6-8-20)28-13-19(5)12-26-11-17(29-19)22-9-7-16(24)21-18(22)25;1-2/h7,9,14-15,17H,6,10-13H2,1-5H3,(H,21,24,25);2H,1H3/t17-,19+,30?;/m1./s1/i5D;2T.
What are the key properties of 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane?
3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane has a molecular weight of 477.51 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2-(deuteriomethyl)-6-(2,4-dioxopyrimidin-1-yl)-1,4-dioxan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiooxymethane is sourced from PubChem (CID 167664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).