[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H29N4O15P3S2 — CID 166508204

IUPAC[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(CN)SSCOCC#Cc1cn([C@H]2CC(ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N4O15P3S2/c1-17(2,9-18)41-40-10-31-5-3-4-11-7-21(16(23)20-15(11)22)14-6-12(34-19)13(33-14)8-32-38(27,28)36-39(29,30)35-37(24,25)26/h7,12-14H,5-6,8-10,18-19H2,1-2H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t12?,13-,14-/m1/s1
InChIKeyIRAJPNHMIHPQEL-ILMHWDKJSA-N
MW686.49 g/mol
LogP-0.13
Rot. Bonds15

About [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166508204) has the molecular formula C17H29N4O15P3S2 and a molecular weight of 686.49 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID166508204
Molecular FormulaC17H29N4O15P3S2
Molecular Weight686.49 g/mol
Exact Mass686.03
IUPAC Name[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(CN)SSCOCC#Cc1cn([C@H]2CC(ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N4O15P3S2/c1-17(2,9-18)41-40-10-31-5-3-4-11-7-21(16(23)20-15(11)22)14-6-12(34-19)13(33-14)8-32-38(27,28)36-39(29,30)35-37(24,25)26/h7,12-14H,5-6,8-10,18-19H2,1-2H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t12?,13-,14-/m1/s1
InChIKeyIRAJPNHMIHPQEL-ILMHWDKJSA-N
XLogP-0.13
TPSA294.41 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914290
[[(2R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508239
CID 174031339
CID 174031339
[[(2R,3R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
[[(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
4-[(tert-butyldisulfanyl)methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate
CID 161387047
[[(2R,5R)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147825496
[[(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,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
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166508204) is [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(CN)SSCOCC#Cc1cn([C@H]2CC(ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IRAJPNHMIHPQEL-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H29N4O15P3S2/c1-17(2,9-18)41-40-10-31-5-3-4-11-7-21(16(23)20-15(11)22)14-6-12(34-19)13(33-14)8-32-38(27,28)36-39(29,30)35-37(24,25)26/h7,12-14H,5-6,8-10,18-19H2,1-2H3,(H,27,28)(H,29,30)(H,20,22,23)(H2,24,25,26)/t12?,13-,14-/m1/s1.
What are the key properties of [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 686.49 g/mol, XLogP of -0.13, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166508204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).