[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H22F3N3O11P2 — CID 147136815

IUPAC[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=c1nc(NOCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C1O
InChIInChI=1S/C18H22F3N3O11P2/c19-18(20,21)11-3-1-10(2-4-11)7-33-23-13-5-6-24(17(27)22-13)16-15(26)14(25)12(35-16)8-34-37(31,32)9-36(28,29)30/h1-6,12,14-16,25-26H,7-9H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t12-,14?,15?,16-/m1/s1
InChIKeyBRIARVXOCSKYNP-TWRYWWQQSA-N
MW575.33 g/mol
LogP0.76
Rot. Bonds10

About [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 147136815) has the molecular formula C18H22F3N3O11P2 and a molecular weight of 575.33 g/mol. Its IUPAC name is [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID147136815
Molecular FormulaC18H22F3N3O11P2
Molecular Weight575.33 g/mol
Exact Mass575.07
IUPAC Name[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=c1nc(NOCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C1O
InChIInChI=1S/C18H22F3N3O11P2/c19-18(20,21)11-3-1-10(2-4-11)7-33-23-13-5-6-24(17(27)22-13)16-15(26)14(25)12(35-16)8-34-37(31,32)9-36(28,29)30/h1-6,12,14-16,25-26H,7-9H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t12-,14?,15?,16-/m1/s1
InChIKeyBRIARVXOCSKYNP-TWRYWWQQSA-N
XLogP0.76
TPSA209.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.33
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(4-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164625770
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164616826
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164618603
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 147393153
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 176732500
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 123936779
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-4-[(4-methylphenyl)methoxyimino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625499
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 147136815) is [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=c1nc(NOCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C1O.
What is the InChIKey of [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is BRIARVXOCSKYNP-TWRYWWQQSA-N. The full InChI is InChI=1S/C18H22F3N3O11P2/c19-18(20,21)11-3-1-10(2-4-11)7-33-23-13-5-6-24(17(27)22-13)16-15(26)14(25)12(35-16)8-34-37(31,32)9-36(28,29)30/h1-6,12,14-16,25-26H,7-9H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t12-,14?,15?,16-/m1/s1.
What are the key properties of [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 575.33 g/mol, XLogP of 0.76, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 147136815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).