[[(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

C20H26ClN3O10P2 — CID 166625689

IUPAC[[(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
SMILESCn1c(=O)n([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)CP(=O)(O)O)C[C@H]23)cc/c1=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O10P2/c1-23-15(22-33-9-12-2-4-13(21)5-3-12)6-7-24(19(23)27)16-14-8-20(14,18(26)17(16)25)10-34-36(31,32)11-35(28,29)30/h2-7,14,16-18,25-26H,8-11H2,1H3,(H,31,32)(H2,28,29,30)/b22-15-/t14-,16-,17+,18+,20+/m1/s1
InChIKeyWBQYKEFEBFZQAA-QMICWRQDSA-N
MW565.84 g/mol
LogP0.49
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 166625689) has the molecular formula C20H26ClN3O10P2 and a molecular weight of 565.84 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID166625689
Molecular FormulaC20H26ClN3O10P2
Molecular Weight565.84 g/mol
Exact Mass565.08
IUPAC Name[[(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
SMILESCn1c(=O)n([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)CP(=O)(O)O)C[C@H]23)cc/c1=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O10P2/c1-23-15(22-33-9-12-2-4-13(21)5-3-12)6-7-24(19(23)27)16-14-8-20(14,18(26)17(16)25)10-34-36(31,32)11-35(28,29)30/h2-7,14,16-18,25-26H,8-11H2,1H3,(H,31,32)(H2,28,29,30)/b22-15-/t14-,16-,17+,18+,20+/m1/s1
InChIKeyWBQYKEFEBFZQAA-QMICWRQDSA-N
XLogP0.49
TPSA193.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.84
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is Cn1c(=O)n([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)CP(=O)(O)O)C[C@H]23)cc/c1=N/OCc1ccc(Cl)cc1.
What is the InChIKey of [[(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?
The InChIKey is WBQYKEFEBFZQAA-QMICWRQDSA-N. The full InChI is InChI=1S/C20H26ClN3O10P2/c1-23-15(22-33-9-12-2-4-13(21)5-3-12)6-7-24(19(23)27)16-14-8-20(14,18(26)17(16)25)10-34-36(31,32)11-35(28,29)30/h2-7,14,16-18,25-26H,8-11H2,1H3,(H,31,32)(H2,28,29,30)/b22-15-/t14-,16-,17+,18+,20+/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 565.84 g/mol, XLogP of 0.49, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 166625689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).