[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H29N3O11P2 — CID 176732500

IUPAC[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCc1ccc(CON=c2ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIInChI=1S/C20H29N3O11P2/c1-3-13-4-6-14(7-5-13)10-32-21-16-8-9-23(20(26)22(16)2)19-18(25)17(24)15(34-19)11-33-36(30,31)12-35(27,28)29/h4-9,15,17-19,24-25H,3,10-12H2,1-2H3,(H,30,31)(H2,27,28,29)/t15-,17-,18-,19-/m1/s1
InChIKeyWIHJLFCLYKBASW-NXWXRZEISA-N
MW549.41 g/mol
LogP-0.26
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 176732500) has the molecular formula C20H29N3O11P2 and a molecular weight of 549.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID176732500
Molecular FormulaC20H29N3O11P2
Molecular Weight549.41 g/mol
Exact Mass549.13
IUPAC Name[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCc1ccc(CON=c2ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIInChI=1S/C20H29N3O11P2/c1-3-13-4-6-14(7-5-13)10-32-21-16-8-9-23(20(26)22(16)2)19-18(25)17(24)15(34-19)11-33-36(30,31)12-35(27,28)29/h4-9,15,17-19,24-25H,3,10-12H2,1-2H3,(H,30,31)(H2,27,28,29)/t15-,17-,18-,19-/m1/s1
InChIKeyWIHJLFCLYKBASW-NXWXRZEISA-N
XLogP-0.26
TPSA202.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 5-0.26
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'}

Analyze [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(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
[[(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
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,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
[[(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
(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)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(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) is [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCc1ccc(CON=c2ccn([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)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is WIHJLFCLYKBASW-NXWXRZEISA-N. The full InChI is InChI=1S/C20H29N3O11P2/c1-3-13-4-6-14(7-5-13)10-32-21-16-8-9-23(20(26)22(16)2)19-18(25)17(24)15(34-19)11-33-36(30,31)12-35(27,28)29/h4-9,15,17-19,24-25H,3,10-12H2,1-2H3,(H,30,31)(H2,27,28,29)/t15-,17-,18-,19-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 549.41 g/mol, XLogP of -0.26, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 176732500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).