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

C11H23N2O5PS2 — CID 174088302

IUPAC1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C11H23N2O5PS2/c1-12-11(20)13-8-5-7(6-15-2)9(10(8)16-3)18-19(14,21)17-4/h7-10H,5-6H2,1-4H3,(H,14,21)(H2,12,13,20)/t7-,8-,9?,10-,19?/m1/s1
InChIKeyAQBCMGSRGBROCP-UZLUOVHFSA-N
MW358.42 g/mol
LogP0.38
Rot. Bonds7

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

1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea (PubChem CID 174088302) has the molecular formula C11H23N2O5PS2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
PubChem CID174088302
Molecular FormulaC11H23N2O5PS2
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C11H23N2O5PS2/c1-12-11(20)13-8-5-7(6-15-2)9(10(8)16-3)18-19(14,21)17-4/h7-10H,5-6H2,1-4H3,(H,14,21)(H2,12,13,20)/t7-,8-,9?,10-,19?/m1/s1
InChIKeyAQBCMGSRGBROCP-UZLUOVHFSA-N
XLogP0.38
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
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

N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
CID 174088307
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
[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
CID 168847546
benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088316
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
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea
CID 168847448
1-(3-methoxycyclobutyl)-3-methylthiourea
CID 104587614
1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
CID 130676291

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea?
The IUPAC name of 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea (CID 174088302) is 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea?
The canonical SMILES for 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea is CNC(=S)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC.
What is the InChIKey of 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea?
The InChIKey is AQBCMGSRGBROCP-UZLUOVHFSA-N. The full InChI is InChI=1S/C11H23N2O5PS2/c1-12-11(20)13-8-5-7(6-15-2)9(10(8)16-3)18-19(14,21)17-4/h7-10H,5-6H2,1-4H3,(H,14,21)(H2,12,13,20)/t7-,8-,9?,10-,19?/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea?
1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea has a molecular weight of 358.42 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea is sourced from PubChem (CID 174088302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).