azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H26ClN4O13P3S — CID 10282584

IUPACazane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN.N.N.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2ccc3ccc(Cl)cc3c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17ClNO13P3S.3H3N/c15-8-2-1-7-3-4-16(14(33)9(7)5-8)13-12(18)11(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h1-5,10-13,17-18H,6H2,(H,22,23)(H,24,25)(H2,19,20,21);3*1H3/t10-,11+,12+,13-;;;/m0.../s1
InChIKeyXXXODZAHCGDYTK-RKZOSULHSA-N
MW618.82 g/mol
LogP2.47
Rot. Bonds8

About azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10282584) has the molecular formula C14H26ClN4O13P3S and a molecular weight of 618.82 g/mol. Its IUPAC name is azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Nameazane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10282584
Molecular FormulaC14H26ClN4O13P3S
Molecular Weight618.82 g/mol
Exact Mass618.01
IUPAC Nameazane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN.N.N.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2ccc3ccc(Cl)cc3c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17ClNO13P3S.3H3N/c15-8-2-1-7-3-4-16(14(33)9(7)5-8)13-12(18)11(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h1-5,10-13,17-18H,6H2,(H,22,23)(H,24,25)(H2,19,20,21);3*1H3/t10-,11+,12+,13-;;;/m0.../s1
InChIKeyXXXODZAHCGDYTK-RKZOSULHSA-N
XLogP2.47
TPSA319.44 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 52.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10232455
azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10167267
[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88955414
[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 154111650
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11707676
[[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 74379710
[[(2R,3R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172642320
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044

Frequently Asked Questions

What is the IUPAC name of azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10282584) is azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N.N.N.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2ccc3ccc(Cl)cc3c2=S)[C@H](O)[C@@H]1O.
What is the InChIKey of azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XXXODZAHCGDYTK-RKZOSULHSA-N. The full InChI is InChI=1S/C14H17ClNO13P3S.3H3N/c15-8-2-1-7-3-4-16(14(33)9(7)5-8)13-12(18)11(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h1-5,10-13,17-18H,6H2,(H,22,23)(H,24,25)(H2,19,20,21);3*1H3/t10-,11+,12+,13-;;;/m0.../s1.
What are the key properties of azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 618.82 g/mol, XLogP of 2.47, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10282584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).