3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C20H33FN4O9P2 — CID 142299843

IUPAC3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(CO[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C20H33FN4O9P2/c1-13(2)25(14(3)4)35(32-11-7-9-22)34-17-16(21)18(24-10-8-15(26)23-20(24)27)33-19(17)31-12-36(28,29-5)30-6/h8,10,13-14,16-19H,7,11-12H2,1-6H3,(H,23,26,27)/t16?,17?,18-,19+,35?/m1/s1
InChIKeyIWTDWIAEWRMAIS-XCUSNESLSA-N
MW554.45 g/mol
LogP2.85
Rot. Bonds14

About 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 142299843) has the molecular formula C20H33FN4O9P2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID142299843
Molecular FormulaC20H33FN4O9P2
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC Name3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(CO[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C20H33FN4O9P2/c1-13(2)25(14(3)4)35(32-11-7-9-22)34-17-16(21)18(24-10-8-15(26)23-20(24)27)33-19(17)31-12-36(28,29-5)30-6/h8,10,13-14,16-19H,7,11-12H2,1-6H3,(H,23,26,27)/t16?,17?,18-,19+,35?/m1/s1
InChIKeyIWTDWIAEWRMAIS-XCUSNESLSA-N
XLogP2.85
TPSA154.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 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) is 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COP(=O)(CO[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCC#N)N(C(C)C)C(C)C)OC.
What is the InChIKey of 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is IWTDWIAEWRMAIS-XCUSNESLSA-N. The full InChI is InChI=1S/C20H33FN4O9P2/c1-13(2)25(14(3)4)35(32-11-7-9-22)34-17-16(21)18(24-10-8-15(26)23-20(24)27)33-19(17)31-12-36(28,29-5)30-6/h8,10,13-14,16-19H,7,11-12H2,1-6H3,(H,23,26,27)/t16?,17?,18-,19+,35?/m1/s1.
What are the key properties of 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 554.45 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 142299843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).