[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

C23H47NO24P2 — CID 165429802

IUPAC[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@H](OC([C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11+,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22?,23+/m1/s1
InChIKeyUQOCSXCRLULBKU-QPXACYAISA-N
MW783.56 g/mol
LogP-8.55
Rot. Bonds24

About [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate (PubChem CID 165429802) has the molecular formula C23H47NO24P2 and a molecular weight of 783.56 g/mol. Its IUPAC name is [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
PubChem CID165429802
Molecular FormulaC23H47NO24P2
Molecular Weight783.56 g/mol
Exact Mass783.20
IUPAC Name[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@H](OC([C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11+,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22?,23+/m1/s1
InChIKeyUQOCSXCRLULBKU-QPXACYAISA-N
XLogP-8.55
TPSA422.07 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.56
LogP ≤ 5-8.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate with MolForge

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Related Compounds

[(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 164890103
(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
CID 102010750
[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 146017248
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 171124583
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861935
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58201950
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?
The IUPAC name of [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate (CID 165429802) is [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate.
What is the SMILES notation for [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?
The canonical SMILES for [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate is CC(=O)N[C@H]1[C@H](OC([C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?
The InChIKey is UQOCSXCRLULBKU-QPXACYAISA-N. The full InChI is InChI=1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11+,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22?,23+/m1/s1.
What are the key properties of [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?
[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate has a molecular weight of 783.56 g/mol, XLogP of -8.55, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate is sourced from PubChem (CID 165429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).