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

C20H31N4O6P — CID 58338767

IUPAC3-[[(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
SMILES[2H]C(C)[C@]12CO[C@H]([C@H](n3ccc(=O)[nH]c3=O)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C20H31N4O6P/c1-6-20-12-27-16(18(29-20)23-10-8-15(25)22-19(23)26)17(20)30-31(28-11-7-9-21)24(13(2)3)14(4)5/h8,10,13-14,16-18H,6-7,11-12H2,1-5H3,(H,22,25,26)/t16-,17+,18+,20+,31?/m0/s1/i6D/t6?,16-,17+,18+,20+,31?
InChIKeyHFHARDDEHIWVHQ-JJOSEDTDSA-N
MW455.47 g/mol
LogP2.27
Rot. Bonds10

About 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

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 (PubChem CID 58338767) has the molecular formula C20H31N4O6P and a molecular weight of 455.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID58338767
Molecular FormulaC20H31N4O6P
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Name3-[[(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
SMILES[2H]C(C)[C@]12CO[C@H]([C@H](n3ccc(=O)[nH]c3=O)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C20H31N4O6P/c1-6-20-12-27-16(18(29-20)23-10-8-15(25)22-19(23)26)17(20)30-31(28-11-7-9-21)24(13(2)3)14(4)5/h8,10,13-14,16-18H,6-7,11-12H2,1-5H3,(H,22,25,26)/t16-,17+,18+,20+,31?/m0/s1/i6D/t6?,16-,17+,18+,20+,31?
InChIKeyHFHARDDEHIWVHQ-JJOSEDTDSA-N
XLogP2.27
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(1S,3R,4R,5S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-5-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25157950
3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25157347
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
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,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
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-[[(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
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
3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 139306977
1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 146895071
2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
CID 178052013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C(C)[C@]12CO[C@H]([C@H](n3ccc(=O)[nH]c3=O)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is HFHARDDEHIWVHQ-JJOSEDTDSA-N. The full InChI is InChI=1S/C20H31N4O6P/c1-6-20-12-27-16(18(29-20)23-10-8-15(25)22-19(23)26)17(20)30-31(28-11-7-9-21)24(13(2)3)14(4)5/h8,10,13-14,16-18H,6-7,11-12H2,1-5H3,(H,22,25,26)/t16-,17+,18+,20+,31?/m0/s1/i6D/t6?,16-,17+,18+,20+,31?.
What are the key properties of 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?
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 has a molecular weight of 455.47 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).