[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C15H23ClFN3O8P+ — CID 134440486

IUPAC[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@H](O[C@H](CF)n1ccc(=O)[nH]c1=O)[C@@H](O)Cl
InChIInChI=1S/C15H22ClFN3O8P/c1-8(2)27-14(23)9(3)19-29(25)26-7-10(13(16)22)28-12(6-17)20-5-4-11(21)18-15(20)24/h4-5,8-10,12-13,22H,6-7H2,1-3H3,(H-,18,19,21,24,25)/p+1/t9-,10+,12+,13+/m0/s1
InChIKeySKKOREJMMSRVRM-XKAARJIMSA-O
MW458.79 g/mol
LogP0.55
Rot. Bonds12

About [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 134440486) has the molecular formula C15H23ClFN3O8P+ and a molecular weight of 458.79 g/mol. Its IUPAC name is [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

Compound Name[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
PubChem CID134440486
Molecular FormulaC15H23ClFN3O8P+
Molecular Weight458.79 g/mol
Exact Mass458.09
IUPAC Name[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@H](O[C@H](CF)n1ccc(=O)[nH]c1=O)[C@@H](O)Cl
InChIInChI=1S/C15H22ClFN3O8P/c1-8(2)27-14(23)9(3)19-29(25)26-7-10(13(16)22)28-12(6-17)20-5-4-11(21)18-15(20)24/h4-5,8-10,12-13,22H,6-7H2,1-3H3,(H-,18,19,21,24,25)/p+1/t9-,10+,12+,13+/m0/s1
InChIKeySKKOREJMMSRVRM-XKAARJIMSA-O
XLogP0.55
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 126647919
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate
CID 126553704
propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828897
propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate
CID 90399076
propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 144828833
methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate
CID 173482490
[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 154930099
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 135234896
1-[(1R)-1-[(2R,3R)-4-fluoro-3-hydroxy-1-phosphorosooxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 134595189
1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 126647682

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The IUPAC name of [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 134440486) is [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.
What is the SMILES notation for [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The canonical SMILES for [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@H](O[C@H](CF)n1ccc(=O)[nH]c1=O)[C@@H](O)Cl.
What is the InChIKey of [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The InChIKey is SKKOREJMMSRVRM-XKAARJIMSA-O. The full InChI is InChI=1S/C15H22ClFN3O8P/c1-8(2)27-14(23)9(3)19-29(25)26-7-10(13(16)22)28-12(6-17)20-5-4-11(21)18-15(20)24/h4-5,8-10,12-13,22H,6-7H2,1-3H3,(H-,18,19,21,24,25)/p+1/t9-,10+,12+,13+/m0/s1.
What are the key properties of [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 458.79 g/mol, XLogP of 0.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 134440486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).