(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (PubChem CID 91862188) has the molecular formula C29H50NO27P and a molecular weight of 875.67 g/mol. Its IUPAC name is (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
PubChem CID	91862188
Molecular Formula	C29H50NO27P
Molecular Weight	875.67 g/mol
Exact Mass	875.23
IUPAC Name	(2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILES	CC(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]4OP(=O)(O)O)O[C@@H]3[C@@H](O)CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C29H50NO27P/c1-7(35)30-13-16(40)14(38)11(5-33)50-25(13)54-23-15(39)12(6-34)51-27(19(23)43)55-24-17(41)18(42)26(52-20(24)8(36)3-31)53-22-10(57-58(47,48)49)2-29(46,28(44)45)56-21(22)9(37)4-32/h8-27,31-34,36-43,46H,2-6H2,1H3,(H,30,35)(H,44,45)(H2,47,48,49)/t8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-,29+/m0/s1
InChIKey	WIWVZELEKMITRI-SJSBKECVSA-N
XLogP	-10.28
TPSA	460.76 Å²
H-Bond Donors	17
H-Bond Acceptors	24
Rotatable Bonds	16
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.67
LogP ≤ 5	-10.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (CID 91862188) is (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]4OP(=O)(O)O)O[C@@H]3[C@@H](O)CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The InChIKey is WIWVZELEKMITRI-SJSBKECVSA-N. The full InChI is InChI=1S/C29H50NO27P/c1-7(35)30-13-16(40)14(38)11(5-33)50-25(13)54-23-15(39)12(6-34)51-27(19(23)43)55-24-17(41)18(42)26(52-20(24)8(36)3-31)53-22-10(57-58(47,48)49)2-29(46,28(44)45)56-21(22)9(37)4-32/h8-27,31-34,36-43,46H,2-6H2,1H3,(H,30,35)(H,44,45)(H2,47,48,49)/t8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-,29+/m0/s1.

What are the key properties of (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (2R,4R,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is sourced from PubChem (CID 91862188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).