[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C22H39N2O11PS — CID 87546869

IUPAC[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC1(COP(=O)(O)O)O[C@](C)(COC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(C)(O)C(C)(O)[C@]1(C)O
InChIInChI=1S/C22H39N2O11PS/c1-18(11-33-15(25)9-7-6-8-14-16-13(10-37-14)23-17(26)24-16)20(3,27)22(5,29)21(4,28)19(2,35-18)12-34-36(30,31)32/h13-14,16,27-29H,6-12H2,1-5H3,(H2,23,24,26)(H2,30,31,32)/t13-,14?,16-,18+,19?,20?,21+,22?/m0/s1
InChIKeyIWVBCPXEEFWFQL-BQPLQYRQSA-N
MW570.60 g/mol
LogP0.17
Rot. Bonds10

About [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 87546869) has the molecular formula C22H39N2O11PS and a molecular weight of 570.60 g/mol. Its IUPAC name is [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID87546869
Molecular FormulaC22H39N2O11PS
Molecular Weight570.60 g/mol
Exact Mass570.20
IUPAC Name[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC1(COP(=O)(O)O)O[C@](C)(COC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(C)(O)C(C)(O)[C@]1(C)O
InChIInChI=1S/C22H39N2O11PS/c1-18(11-33-15(25)9-7-6-8-14-16-13(10-37-14)23-17(26)24-16)20(3,27)22(5,29)21(4,28)19(2,35-18)12-34-36(30,31)32/h13-14,16,27-29H,6-12H2,1-5H3,(H2,23,24,26)(H2,30,31,32)/t13-,14?,16-,18+,19?,20?,21+,22?/m0/s1
InChIKeyIWVBCPXEEFWFQL-BQPLQYRQSA-N
XLogP0.17
TPSA204.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

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Related Compounds

[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 134377932
methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 87672208
[(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 146406457
[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
CID 118722124
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 20740942
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 87546869) is [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CC1(COP(=O)(O)O)O[C@](C)(COC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(C)(O)C(C)(O)[C@]1(C)O.
What is the InChIKey of [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is IWVBCPXEEFWFQL-BQPLQYRQSA-N. The full InChI is InChI=1S/C22H39N2O11PS/c1-18(11-33-15(25)9-7-6-8-14-16-13(10-37-14)23-17(26)24-16)20(3,27)22(5,29)21(4,28)19(2,35-18)12-34-36(30,31)32/h13-14,16,27-29H,6-12H2,1-5H3,(H2,23,24,26)(H2,30,31,32)/t13-,14?,16-,18+,19?,20?,21+,22?/m0/s1.
What are the key properties of [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 570.60 g/mol, XLogP of 0.17, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 87546869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).