3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile

C21H36N2O9P2S2 — CID 59065524

IUPAC3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](C)C(C)[C@H]1OP(=S)(OC)OCCC#N)O[C@@H]1C(C)[C@H](C)O[C@@H]1CO
InChIInChI=1S/C21H36N2O9P2S2/c1-14-16(3)29-18(12-24)20(14)32-34(36,27-11-9-23-5)28-13-19-21(15(2)17(4)30-19)31-33(35,25-6)26-10-7-8-22/h14-21,24H,7,9-13H2,1-4,6H3/t14?,15?,16-,17-,18+,19+,20+,21+,33?,34?/m0/s1
InChIKeyPIUYIKPRIXEOAE-QAAWGZPSSA-N
MW586.61 g/mol
LogP3.57
Rot. Bonds15

About 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile

3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile (PubChem CID 59065524) has the molecular formula C21H36N2O9P2S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile
PubChem CID59065524
Molecular FormulaC21H36N2O9P2S2
Molecular Weight586.61 g/mol
Exact Mass586.13
IUPAC Name3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](C)C(C)[C@H]1OP(=S)(OC)OCCC#N)O[C@@H]1C(C)[C@H](C)O[C@@H]1CO
InChIInChI=1S/C21H36N2O9P2S2/c1-14-16(3)29-18(12-24)20(14)32-34(36,27-11-9-23-5)28-13-19-21(15(2)17(4)30-19)31-33(35,25-6)26-10-7-8-22/h14-21,24H,7,9-13H2,1-4,6H3/t14?,15?,16-,17-,18+,19+,20+,21+,33?,34?/m0/s1
InChIKeyPIUYIKPRIXEOAE-QAAWGZPSSA-N
XLogP3.57
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3-[[(2R,3S,4S,5S)-3-methoxy-4,5-dimethyloxolan-2-yl]methoxy-methylphosphinothioyl]oxy-4,5-dimethyloxolan-2-yl]methanol
CID 59408106
3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile
CID 90707760
[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 59109694
[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
CID 59154052
(2R,3R)-2-[[hydroxy-[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 158822148
N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 170536456
[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 130316544
CID 140751743
CID 140751743
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile (CID 59065524) is 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](C)C(C)[C@H]1OP(=S)(OC)OCCC#N)O[C@@H]1C(C)[C@H](C)O[C@@H]1CO.
What is the InChIKey of 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile?
The InChIKey is PIUYIKPRIXEOAE-QAAWGZPSSA-N. The full InChI is InChI=1S/C21H36N2O9P2S2/c1-14-16(3)29-18(12-24)20(14)32-34(36,27-11-9-23-5)28-13-19-21(15(2)17(4)30-19)31-33(35,25-6)26-10-7-8-22/h14-21,24H,7,9-13H2,1-4,6H3/t14?,15?,16-,17-,18+,19+,20+,21+,33?,34?/m0/s1.
What are the key properties of 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile?
3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile has a molecular weight of 586.61 g/mol, XLogP of 3.57, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile is sourced from PubChem (CID 59065524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).