[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20ClN2O14P3 — CID 129013888

IUPAC[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(OC)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H20ClN2O14P3/c1-3-11(25-2,8(16)9(12)14-5-4-7(15)13-10(14)17)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h4-5,8-9,16H,3,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t8-,9-,11+/m0/s1
InChIKeyCNHMFLIXWWSKOI-ATZCPNFKSA-N
MW532.66 g/mol
LogP-0.23
Rot. Bonds12

About [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129013888) has the molecular formula C11H20ClN2O14P3 and a molecular weight of 532.66 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID129013888
Molecular FormulaC11H20ClN2O14P3
Molecular Weight532.66 g/mol
Exact Mass531.98
IUPAC Name[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(OC)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H20ClN2O14P3/c1-3-11(25-2,8(16)9(12)14-5-4-7(15)13-10(14)17)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h4-5,8-9,16H,3,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t8-,9-,11+/m0/s1
InChIKeyCNHMFLIXWWSKOI-ATZCPNFKSA-N
XLogP-0.23
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129014047
[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454043
[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138690193
[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366243
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
CID 118612367
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016691
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129013888) is [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(OC)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CNHMFLIXWWSKOI-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H20ClN2O14P3/c1-3-11(25-2,8(16)9(12)14-5-4-7(15)13-10(14)17)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h4-5,8-9,16H,3,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t8-,9-,11+/m0/s1.
What are the key properties of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 532.66 g/mol, XLogP of -0.23, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129013888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).