N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide

C11H22NO5PS2 — CID 174088307

IUPACN-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
SMILESCOC[C@H]1C[C@H](NC(C)=S)[C@@H](OC)C1OP(O)(=S)OC
InChIInChI=1S/C11H22NO5PS2/c1-7(19)12-9-5-8(6-14-2)10(11(9)15-3)17-18(13,20)16-4/h8-11H,5-6H2,1-4H3,(H,12,19)(H,13,20)/t8-,9+,10?,11-,18?/m1/s1
InChIKeyBSNLKIDVJXNBJL-KYOJWBIVSA-N
MW343.41 g/mol
LogP1.22
Rot. Bonds7

About N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide

N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide (PubChem CID 174088307) has the molecular formula C11H22NO5PS2 and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
PubChem CID174088307
Molecular FormulaC11H22NO5PS2
Molecular Weight343.41 g/mol
Exact Mass343.07
IUPAC NameN-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
SMILESCOC[C@H]1C[C@H](NC(C)=S)[C@@H](OC)C1OP(O)(=S)OC
InChIInChI=1S/C11H22NO5PS2/c1-7(19)12-9-5-8(6-14-2)10(11(9)15-3)17-18(13,20)16-4/h8-11H,5-6H2,1-4H3,(H,12,19)(H,13,20)/t8-,9+,10?,11-,18?/m1/s1
InChIKeyBSNLKIDVJXNBJL-KYOJWBIVSA-N
XLogP1.22
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
CID 174088302
N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
CID 168847470
N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide
CID 168847371
3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
CID 168847396
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate
CID 168847370
benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088316
[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
CID 168847546
hydroxy-methoxy-[(2R,4R,5S)-4-methoxy-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-sulfanylidene-λ5-phosphane
CID 88878251
[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
CID 168847439
[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
CID 174088356
benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361
N-[(1S,3S,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide;yttrium
CID 168847524

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide?
The IUPAC name of N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide (CID 174088307) is N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide.
What is the SMILES notation for N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide?
The canonical SMILES for N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide is COC[C@H]1C[C@H](NC(C)=S)[C@@H](OC)C1OP(O)(=S)OC.
What is the InChIKey of N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide?
The InChIKey is BSNLKIDVJXNBJL-KYOJWBIVSA-N. The full InChI is InChI=1S/C11H22NO5PS2/c1-7(19)12-9-5-8(6-14-2)10(11(9)15-3)17-18(13,20)16-4/h8-11H,5-6H2,1-4H3,(H,12,19)(H,13,20)/t8-,9+,10?,11-,18?/m1/s1.
What are the key properties of N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide?
N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide has a molecular weight of 343.41 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide is sourced from PubChem (CID 174088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).