3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C28H50N4O10P2 — CID 178052341

IUPAC3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCOP(=O)(CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCC
InChIInChI=1S/C28H50N4O10P2/c1-9-39-44(35,40-10-2)18-11-13-23-24(42-43(38-15-12-14-29)32(20(3)4)21(5)6)25(37-17-16-36-8)27(41-23)31-19-22(7)26(33)30-28(31)34/h19-21,23-25,27H,9-13,15-18H2,1-8H3,(H,30,33,34)/t23-,24-,25-,27-,43?/m1/s1
InChIKeyUHOKGWSOVGERMA-JQMCJRSTSA-N
MW664.67 g/mol
LogP4.48
Rot. Bonds21

About 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 178052341) has the molecular formula C28H50N4O10P2 and a molecular weight of 664.67 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID178052341
Molecular FormulaC28H50N4O10P2
Molecular Weight664.67 g/mol
Exact Mass664.30
IUPAC Name3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCOP(=O)(CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCC
InChIInChI=1S/C28H50N4O10P2/c1-9-39-44(35,40-10-2)18-11-13-23-24(42-43(38-15-12-14-29)32(20(3)4)21(5)6)25(37-17-16-36-8)27(41-23)31-19-22(7)26(33)30-28(31)34/h19-21,23-25,27H,9-13,15-18H2,1-8H3,(H,30,33,34)/t23-,24-,25-,27-,43?/m1/s1
InChIKeyUHOKGWSOVGERMA-JQMCJRSTSA-N
XLogP4.48
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.67
LogP ≤ 54.48
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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Related Compounds

3-[[(2R,3S,5R)-2-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
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
3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138470984
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366561
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 70039052
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
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-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 157497894
1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159138976
ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 101051021

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 178052341) is 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCOP(=O)(CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCC.
What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is UHOKGWSOVGERMA-JQMCJRSTSA-N. The full InChI is InChI=1S/C28H50N4O10P2/c1-9-39-44(35,40-10-2)18-11-13-23-24(42-43(38-15-12-14-29)32(20(3)4)21(5)6)25(37-17-16-36-8)27(41-23)31-19-22(7)26(33)30-28(31)34/h19-21,23-25,27H,9-13,15-18H2,1-8H3,(H,30,33,34)/t23-,24-,25-,27-,43?/m1/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 664.67 g/mol, XLogP of 4.48, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 178052341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).