2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid

C27H37N2O12P — CID 166068896

IUPAC2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid
SMILESC#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C)c1
InChIInChI=1S/C27H37N2O12P/c1-6-7-8-9-13-28-27(33)29-20-10-11-21(16(2)15-20)40-26-25(39-19(5)32)24(38-18(4)31)23(37-17(3)30)22(41-26)12-14-42(34,35)36/h1,10-11,15,22-26H,7-9,12-14H2,2-5H3,(H2,28,29,33)(H2,34,35,36)/t22-,23-,24+,25+,26+/m1/s1
InChIKeyWMJHRHDZIGFJOB-JMTTVTNBSA-N
MW612.57 g/mol
LogP2.39
Rot. Bonds13

About 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid

2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 166068896) has the molecular formula C27H37N2O12P and a molecular weight of 612.57 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid
PubChem CID166068896
Molecular FormulaC27H37N2O12P
Molecular Weight612.57 g/mol
Exact Mass612.21
IUPAC Name2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid
SMILESC#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C)c1
InChIInChI=1S/C27H37N2O12P/c1-6-7-8-9-13-28-27(33)29-20-10-11-21(16(2)15-20)40-26-25(39-19(5)32)24(38-18(4)31)23(37-17(3)30)22(41-26)12-14-42(34,35)36/h1,10-11,15,22-26H,7-9,12-14H2,2-5H3,(H2,28,29,33)(H2,34,35,36)/t22-,23-,24+,25+,26+/m1/s1
InChIKeyWMJHRHDZIGFJOB-JMTTVTNBSA-N
XLogP2.39
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.57
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 168749712
2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid
CID 178103698
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172058
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
CID 168749736
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437785
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129152393
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid (CID 166068896) is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid is C#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C)c1.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid?
The InChIKey is WMJHRHDZIGFJOB-JMTTVTNBSA-N. The full InChI is InChI=1S/C27H37N2O12P/c1-6-7-8-9-13-28-27(33)29-20-10-11-21(16(2)15-20)40-26-25(39-19(5)32)24(38-18(4)31)23(37-17(3)30)22(41-26)12-14-42(34,35)36/h1,10-11,15,22-26H,7-9,12-14H2,2-5H3,(H2,28,29,33)(H2,34,35,36)/t22-,23-,24+,25+,26+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid?
2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 612.57 g/mol, XLogP of 2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(hex-5-ynylcarbamoylamino)-2-methylphenoxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 166068896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).