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

About 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

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 (PubChem CID 165154736) has the molecular formula C22H38N5O5P and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	165154736
Molecular Formula	C22H38N5O5P
Molecular Weight	484.56 g/mol
Exact Mass	484.27
IUPAC Name	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
SMILES	[2H]C[C@@]1(COP(OCCC#N)N(C(C)C)C(C)C)CN(C(C)C)C[C@H](n2ccc(=O)[nH]c2=O)O1
InChI	InChI=1S/C22H38N5O5P/c1-16(2)25-13-20(26-11-9-19(28)24-21(26)29)32-22(7,14-25)15-31-33(30-12-8-10-23)27(17(3)4)18(5)6/h9,11,16-18,20H,8,12-15H2,1-7H3,(H,24,28,29)/t20-,22+,33?/m1/s1/i7D
InChIKey	TURKAQXLJMJJHU-YEJBPAMVSA-N
XLogP	2.83
TPSA	112.82 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C[C@@]1(COP(OCCC#N)N(C(C)C)C(C)C)CN(C(C)C)C[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 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?

The InChIKey is TURKAQXLJMJJHU-YEJBPAMVSA-N. The full InChI is InChI=1S/C22H38N5O5P/c1-16(2)25-13-20(26-11-9-19(28)24-21(26)29)32-22(7,14-25)15-31-33(30-12-8-10-23)27(17(3)4)18(5)6/h9,11,16-18,20H,8,12-15H2,1-7H3,(H,24,28,29)/t20-,22+,33?/m1/s1/i7D.

What are the key properties of 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?

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 has a molecular weight of 484.56 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165154736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).