(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C25H45N2O22P — CID 176511869

IUPAC(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@H](COP(=O)(O)O)NC(C)=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O

InChIInChI=1S/C25H45N2O22P/c1-8(30)26-10(6-46-50(42,43)44)16(35)21(13(34)5-29)48-23-20(39)19(38)18(37)14(47-23)7-45-25(24(40)41)3-11(32)15(27-9(2)31)22(49-25)17(36)12(33)4-28/h10-23,28-29,32-39H,3-7H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)(H2,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1

InChIKeyDVBAMUCXKAVCPK-TUPMKWHRSA-N

MW756.60 g/mol

LogP-8.33

Rot. Bonds18

About (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 176511869) has the molecular formula C25H45N2O22P and a molecular weight of 756.60 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID	176511869
Molecular Formula	C25H45N2O22P
Molecular Weight	756.60 g/mol
Exact Mass	756.22
IUPAC Name	(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@H](COP(=O)(O)O)NC(C)=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
InChI	InChI=1S/C25H45N2O22P/c1-8(30)26-10(6-46-50(42,43)44)16(35)21(13(34)5-29)48-23-20(39)19(38)18(37)14(47-23)7-45-25(24(40)41)3-11(32)15(27-9(2)31)22(49-25)17(36)12(33)4-28/h10-23,28-29,32-39H,3-7H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)(H2,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1
InChIKey	DVBAMUCXKAVCPK-TUPMKWHRSA-N
XLogP	-8.33
TPSA	401.48 Å²
H-Bond Donors	15
H-Bond Acceptors	19
Rotatable Bonds	18
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.60
LogP ≤ 5	-8.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 176511869) is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@H](COP(=O)(O)O)NC(C)=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is DVBAMUCXKAVCPK-TUPMKWHRSA-N. The full InChI is InChI=1S/C25H45N2O22P/c1-8(30)26-10(6-46-50(42,43)44)16(35)21(13(34)5-29)48-23-20(39)19(38)18(37)14(47-23)7-45-25(24(40)41)3-11(32)15(27-9(2)31)22(49-25)17(36)12(33)4-28/h10-23,28-29,32-39H,3-7H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)(H2,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-phosphonooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 176511869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).