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

C24H38N4O9P2 — CID 174012598

IUPAC3-[[(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
SMILESCOP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)[C@H]2C[C@H]1[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CO2)OC
InChIInChI=1S/C24H38N4O9P2/c1-16(2)28(17(3)4)38(35-12-7-10-25)37-21-15-34-20-14-18(21)19(9-13-39(31,32-5)33-6)36-23(20)27-11-8-22(29)26-24(27)30/h8-9,11,13,16-21,23H,7,12,14-15H2,1-6H3,(H,26,29,30)/b13-9+/t18-,19?,20-,21+,23?,38?/m1/s1
InChIKeyGHLQVYOTOWRZSB-ZRNXCYJLSA-N
MW588.53 g/mol
LogP3.50
Rot. Bonds13

About 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

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 (PubChem CID 174012598) has the molecular formula C24H38N4O9P2 and a molecular weight of 588.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID174012598
Molecular FormulaC24H38N4O9P2
Molecular Weight588.53 g/mol
Exact Mass588.21
IUPAC Name3-[[(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
SMILESCOP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)[C@H]2C[C@H]1[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CO2)OC
InChIInChI=1S/C24H38N4O9P2/c1-16(2)28(17(3)4)38(35-12-7-10-25)37-21-15-34-20-14-18(21)19(9-13-39(31,32-5)33-6)36-23(20)27-11-8-22(29)26-24(27)30/h8-9,11,13,16-21,23H,7,12,14-15H2,1-6H3,(H,26,29,30)/b13-9+/t18-,19?,20-,21+,23?,38?/m1/s1
InChIKeyGHLQVYOTOWRZSB-ZRNXCYJLSA-N
XLogP3.50
TPSA154.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 139306977
[[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118894424
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
3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175940654
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-[[(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)-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-(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
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,3R,4R,5R)-2-[(Z)-2-diethoxyphosphorylethenyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 54596882
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COP(=O)(/C=C/C1OC(n2ccc(=O)[nH]c2=O)[C@H]2C[C@H]1[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CO2)OC.
What is the InChIKey of 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?
The InChIKey is GHLQVYOTOWRZSB-ZRNXCYJLSA-N. The full InChI is InChI=1S/C24H38N4O9P2/c1-16(2)28(17(3)4)38(35-12-7-10-25)37-21-15-34-20-14-18(21)19(9-13-39(31,32-5)33-6)36-23(20)27-11-8-22(29)26-24(27)30/h8-9,11,13,16-21,23H,7,12,14-15H2,1-6H3,(H,26,29,30)/b13-9+/t18-,19?,20-,21+,23?,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.53 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174012598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).