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

C14H17ClNO14P3 — CID 10232455

IUPAC[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1c2cc(Cl)ccc2ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17ClNO14P3/c15-8-2-1-7-3-4-16(13(19)9(7)5-8)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12+,14-/m0/s1
InChIKeyOIBMBKVCJFCFMA-SFTQSGBHSA-N
MW551.66 g/mol
LogP0.62
Rot. Bonds8

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

[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10232455) has the molecular formula C14H17ClNO14P3 and a molecular weight of 551.66 g/mol. Its IUPAC name is [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10232455
Molecular FormulaC14H17ClNO14P3
Molecular Weight551.66 g/mol
Exact Mass550.96
IUPAC Name[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1c2cc(Cl)ccc2ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17ClNO14P3/c15-8-2-1-7-3-4-16(13(19)9(7)5-8)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12+,14-/m0/s1
InChIKeyOIBMBKVCJFCFMA-SFTQSGBHSA-N
XLogP0.62
TPSA231.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10167267
azane;[[(2S,3S,4R,5S)-5-(7-chloro-1-sulfanylideneisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10282584
[[(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,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
[[(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)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 142643765
[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 146173813
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10232455) is [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1c2cc(Cl)ccc2ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OIBMBKVCJFCFMA-SFTQSGBHSA-N. The full InChI is InChI=1S/C14H17ClNO14P3/c15-8-2-1-7-3-4-16(13(19)9(7)5-8)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12+,14-/m0/s1.
What are the key properties of [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 551.66 g/mol, XLogP of 0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10232455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).