[[(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

C19H27N3O11P2 — CID 166625499

IUPAC[[(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
SMILESCc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIInChI=1S/C19H27N3O11P2/c1-12-3-5-13(6-4-12)9-31-20-15-7-8-22(19(25)21(15)2)18-17(24)16(23)14(33-18)10-32-35(29,30)11-34(26,27)28/h3-8,14,16-18,23-24H,9-11H2,1-2H3,(H,29,30)(H2,26,27,28)/b20-15-/t14-,16-,17-,18-/m1/s1
InChIKeyJLSDMZVIDLJQIW-LUEWZKGUSA-N
MW535.38 g/mol
LogP-0.52
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 166625499) has the molecular formula C19H27N3O11P2 and a molecular weight of 535.38 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID166625499
Molecular FormulaC19H27N3O11P2
Molecular Weight535.38 g/mol
Exact Mass535.11
IUPAC Name[[(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
SMILESCc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIInChI=1S/C19H27N3O11P2/c1-12-3-5-13(6-4-12)9-31-20-15-7-8-22(19(25)21(15)2)18-17(24)16(23)14(33-18)10-32-35(29,30)11-34(26,27)28/h3-8,14,16-18,23-24H,9-11H2,1-2H3,(H,29,30)(H2,26,27,28)/b20-15-/t14-,16-,17-,18-/m1/s1
InChIKeyJLSDMZVIDLJQIW-LUEWZKGUSA-N
XLogP-0.52
TPSA202.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
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

[[(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,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155516521
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625443
[[(2R,3S,4R,5R)-5-[(4Z)-4-[[4-(2-aminoethylcarbamoyl)phenyl]methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(N,N-diethylethanamine)
CID 166628727
[[5-[(4Z)-4-[[4-[1-(2-fluorosulfanylethyl)triazol-4-yl]phenyl]methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 146397421
[[(1R,2R,3S,4R,5S)-4-[(4Z)-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625689
[[(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
[[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 154007270
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
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162083230
(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469411
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 123634335

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is Cc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1.
What is the InChIKey of [[(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?
The InChIKey is JLSDMZVIDLJQIW-LUEWZKGUSA-N. The full InChI is InChI=1S/C19H27N3O11P2/c1-12-3-5-13(6-4-12)9-31-20-15-7-8-22(19(25)21(15)2)18-17(24)16(23)14(33-18)10-32-35(29,30)11-34(26,27)28/h3-8,14,16-18,23-24H,9-11H2,1-2H3,(H,29,30)(H2,26,27,28)/b20-15-/t14-,16-,17-,18-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 535.38 g/mol, XLogP of -0.52, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 166625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).