methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate

C21H32NO18P — CID 16656269

IUPACmethyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C21H32NO18P/c1-7(23)22-12-16(36-10(4)26)15(35-9(3)25)11(6-34-8(2)24)37-20(12)38-17-13(27)14(28)21(40-41(30,31)32)39-18(17)19(29)33-5/h11-18,20-21,27-28H,6H2,1-5H3,(H,22,23)(H2,30,31,32)/t11-,12-,13-,14-,15-,16-,17+,18+,20+,21-/m1/s1
InChIKeyYJALEFIZJBJKNM-HICQARQMSA-N
MW617.45 g/mol
LogP-3.24
Rot. Bonds10

About methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate (PubChem CID 16656269) has the molecular formula C21H32NO18P and a molecular weight of 617.45 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate
PubChem CID16656269
Molecular FormulaC21H32NO18P
Molecular Weight617.45 g/mol
Exact Mass617.14
IUPAC Namemethyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C21H32NO18P/c1-7(23)22-12-16(36-10(4)26)15(35-9(3)25)11(6-34-8(2)24)37-20(12)38-17-13(27)14(28)21(40-41(30,31)32)39-18(17)19(29)33-5/h11-18,20-21,27-28H,6H2,1-5H3,(H,22,23)(H2,30,31,32)/t11-,12-,13-,14-,15-,16-,17+,18+,20+,21-/m1/s1
InChIKeyYJALEFIZJBJKNM-HICQARQMSA-N
XLogP-3.24
TPSA269.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.45
LogP ≤ 5-3.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 4071440
[(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 134832192
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate (CID 16656269) is methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate?
The InChIKey is YJALEFIZJBJKNM-HICQARQMSA-N. The full InChI is InChI=1S/C21H32NO18P/c1-7(23)22-12-16(36-10(4)26)15(35-9(3)25)11(6-34-8(2)24)37-20(12)38-17-13(27)14(28)21(40-41(30,31)32)39-18(17)19(29)33-5/h11-18,20-21,27-28H,6H2,1-5H3,(H,22,23)(H2,30,31,32)/t11-,12-,13-,14-,15-,16-,17+,18+,20+,21-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate has a molecular weight of 617.45 g/mol, XLogP of -3.24, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phosphonooxyoxane-2-carboxylate is sourced from PubChem (CID 16656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).