[[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

C22H29FN6O9P2S — CID 146397421

IUPAC[[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
SMILESCn1c(=O)n(C2OC(COP(O)CP(O)O)C(O)C2O)cc/c1=N/OCc1ccc(-c2cn(CCSF)nn2)cc1
InChIInChI=1S/C22H29FN6O9P2S/c1-27-18(25-36-11-14-2-4-15(5-3-14)16-10-28(26-24-16)8-9-41-23)6-7-29(22(27)32)21-20(31)19(30)17(38-21)12-37-40(35)13-39(33)34/h2-7,10,17,19-21,30-31,33-35H,8-9,11-13H2,1H3/b25-18-
InChIKeyCGFPNSXIPBSAHV-BWAHOGKJSA-N
MW634.52 g/mol
LogP0.29
Rot. Bonds13

About [[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

[[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 (PubChem CID 146397421) has the molecular formula C22H29FN6O9P2S and a molecular weight of 634.52 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID146397421
Molecular FormulaC22H29FN6O9P2S
Molecular Weight634.52 g/mol
Exact Mass634.12
IUPAC Name[[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
SMILESCn1c(=O)n(C2OC(COP(O)CP(O)O)C(O)C2O)cc/c1=N/OCc1ccc(-c2cn(CCSF)nn2)cc1
InChIInChI=1S/C22H29FN6O9P2S/c1-27-18(25-36-11-14-2-4-15(5-3-14)16-10-28(26-24-16)8-9-41-23)6-7-29(22(27)32)21-20(31)19(30)17(38-21)12-37-40(35)13-39(33)34/h2-7,10,17,19-21,30-31,33-35H,8-9,11-13H2,1H3/b25-18-
InChIKeyCGFPNSXIPBSAHV-BWAHOGKJSA-N
XLogP0.29
TPSA198.84 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.52
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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-[(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-[(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)-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)-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
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 123634335
(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
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491
1-(2-fluoroethyl)-4-[4-(methoxymethyl)phenyl]triazole
CID 146397272

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is Cn1c(=O)n(C2OC(COP(O)CP(O)O)C(O)C2O)cc/c1=N/OCc1ccc(-c2cn(CCSF)nn2)cc1.
What is the InChIKey of [[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?
The InChIKey is CGFPNSXIPBSAHV-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H29FN6O9P2S/c1-27-18(25-36-11-14-2-4-15(5-3-14)16-10-28(26-24-16)8-9-41-23)6-7-29(22(27)32)21-20(31)19(30)17(38-21)12-37-40(35)13-39(33)34/h2-7,10,17,19-21,30-31,33-35H,8-9,11-13H2,1H3/b25-18-.
What are the key properties of [[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?
[[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 has a molecular weight of 634.52 g/mol, XLogP of 0.29, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 146397421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).