[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H23IN3O15P3S2 — CID 155048737

IUPAC[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSS[C@@H](C)OC1CC(n2cc(C#CCNC(=O)I)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H23IN3O15P3S2/c1-9(40-39-2)32-11-6-13(20-7-10(14(21)19-16(20)23)4-3-5-18-15(17)22)33-12(11)8-31-37(27,28)35-38(29,30)34-36(24,25)26/h7,9,11-13H,5-6,8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,21,23)(H2,24,25,26)/t9-,11?,12?,13?/m0/s1
InChIKeyXSCZWKWJCDUZEZ-KODGCSJUSA-N
MW781.33 g/mol
LogP1.41
Rot. Bonds13

About [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155048737) has the molecular formula C16H23IN3O15P3S2 and a molecular weight of 781.33 g/mol. Its IUPAC name is [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155048737
Molecular FormulaC16H23IN3O15P3S2
Molecular Weight781.33 g/mol
Exact Mass780.88
IUPAC Name[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSS[C@@H](C)OC1CC(n2cc(C#CCNC(=O)I)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H23IN3O15P3S2/c1-9(40-39-2)32-11-6-13(20-7-10(14(21)19-16(20)23)4-3-5-18-15(17)22)33-12(11)8-31-37(27,28)35-38(29,30)34-36(24,25)26/h7,9,11-13H,5-6,8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,21,23)(H2,24,25,26)/t9-,11?,12?,13?/m0/s1
InChIKeyXSCZWKWJCDUZEZ-KODGCSJUSA-N
XLogP1.41
TPSA262.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.33
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
[(2R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170937039
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
[[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71296038
dimethylphosphoryl [[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177295324
[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174000331
[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339084
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106

Frequently Asked Questions

What is the IUPAC name of [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155048737) is [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSS[C@@H](C)OC1CC(n2cc(C#CCNC(=O)I)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XSCZWKWJCDUZEZ-KODGCSJUSA-N. The full InChI is InChI=1S/C16H23IN3O15P3S2/c1-9(40-39-2)32-11-6-13(20-7-10(14(21)19-16(20)23)4-3-5-18-15(17)22)33-12(11)8-31-37(27,28)35-38(29,30)34-36(24,25)26/h7,9,11-13H,5-6,8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,21,23)(H2,24,25,26)/t9-,11?,12?,13?/m0/s1.
What are the key properties of [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 781.33 g/mol, XLogP of 1.41, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155048737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).