[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate

C16H26N3O8PS — CID 168847546

IUPAC[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
SMILESCOC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1OP(=O)(O)OC
InChIInChI=1S/C16H26N3O8PS/c1-24-9-10-8-11(15(25-2)14(10)27-28(22,23)26-3)18-16(29)17-6-7-19-12(20)4-5-13(19)21/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H2,17,18,29)/t10-,11-,14?,15-/m1/s1
InChIKeyQMYCUUNDUSGFFW-BXYFAJDVSA-N
MW451.44 g/mol
LogP-0.44
Rot. Bonds10

About [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate

[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate (PubChem CID 168847546) has the molecular formula C16H26N3O8PS and a molecular weight of 451.44 g/mol. Its IUPAC name is [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
PubChem CID168847546
Molecular FormulaC16H26N3O8PS
Molecular Weight451.44 g/mol
Exact Mass451.12
IUPAC Name[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
SMILESCOC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1OP(=O)(O)OC
InChIInChI=1S/C16H26N3O8PS/c1-24-9-10-8-11(15(25-2)14(10)27-28(22,23)26-3)18-16(29)17-6-7-19-12(20)4-5-13(19)21/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H2,17,18,29)/t10-,11-,14?,15-/m1/s1
InChIKeyQMYCUUNDUSGFFW-BXYFAJDVSA-N
XLogP-0.44
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
CID 168847396
benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088321
1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
CID 174088302
N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
CID 174088307
1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186223
1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]pyrrole-2,5-dione
CID 177493232
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116
2-aminooxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 53250845
1-(2-methoxyethyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186241
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate (CID 168847546) is [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate is COC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1OP(=O)(O)OC.
What is the InChIKey of [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate?
The InChIKey is QMYCUUNDUSGFFW-BXYFAJDVSA-N. The full InChI is InChI=1S/C16H26N3O8PS/c1-24-9-10-8-11(15(25-2)14(10)27-28(22,23)26-3)18-16(29)17-6-7-19-12(20)4-5-13(19)21/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H2,17,18,29)/t10-,11-,14?,15-/m1/s1.
What are the key properties of [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate?
[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate has a molecular weight of 451.44 g/mol, XLogP of -0.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate is sourced from PubChem (CID 168847546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).