3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C24H44N4O10P2 — CID 138530343

IUPAC3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOCCOC[C@@H](O[C@H](CCP(=O)(OC)OC)COP(OCCC#N)N(C(C)C)C(C)C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H44N4O10P2/c1-19(2)28(20(3)4)39(36-13-8-11-25)37-17-21(10-16-40(31,33-6)34-7)38-23(18-35-15-14-32-5)27-12-9-22(29)26-24(27)30/h9,12,19-21,23H,8,10,13-18H2,1-7H3,(H,26,29,30)/t21-,23-,39?/m1/s1
InChIKeyWUSQIMWIFYVYIM-AELFOANKSA-N
MW610.58 g/mol
LogP3.25
Rot. Bonds22

About 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 138530343) has the molecular formula C24H44N4O10P2 and a molecular weight of 610.58 g/mol. Its IUPAC name is 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID138530343
Molecular FormulaC24H44N4O10P2
Molecular Weight610.58 g/mol
Exact Mass610.25
IUPAC Name3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOCCOC[C@@H](O[C@H](CCP(=O)(OC)OC)COP(OCCC#N)N(C(C)C)C(C)C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H44N4O10P2/c1-19(2)28(20(3)4)39(36-13-8-11-25)37-17-21(10-16-40(31,33-6)34-7)38-23(18-35-15-14-32-5)27-12-9-22(29)26-24(27)30/h9,12,19-21,23H,8,10,13-18H2,1-7H3,(H,26,29,30)/t21-,23-,39?/m1/s1
InChIKeyWUSQIMWIFYVYIM-AELFOANKSA-N
XLogP3.25
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 138530343) is 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COCCOC[C@@H](O[C@H](CCP(=O)(OC)OC)COP(OCCC#N)N(C(C)C)C(C)C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is WUSQIMWIFYVYIM-AELFOANKSA-N. The full InChI is InChI=1S/C24H44N4O10P2/c1-19(2)28(20(3)4)39(36-13-8-11-25)37-17-21(10-16-40(31,33-6)34-7)38-23(18-35-15-14-32-5)27-12-9-22(29)26-24(27)30/h9,12,19-21,23H,8,10,13-18H2,1-7H3,(H,26,29,30)/t21-,23-,39?/m1/s1.
What are the key properties of 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 610.58 g/mol, XLogP of 3.25, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 138530343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).