benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate

C44H60N7O10P — CID 158558220

IUPACbenzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate
SMILESC[C@@H]1C(COCc2ccccc2)O[C@H](OP(C)(=O)O[C@@H]2C(COCc3ccccc3)O[C@H](OCCCCCCNC(=O)OCc3ccccc3)C(N=[N+]=[N-])[C@H]2C)C(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C44H60N7O10P/c1-31-32(2)39(48-50-45)43(58-37(31)29-54-26-34-18-10-7-11-19-34)61-62(4,53)60-41-33(3)40(49-51-46)42(59-38(41)30-55-27-35-20-12-8-13-21-35)56-25-17-6-5-16-24-47-44(52)57-28-36-22-14-9-15-23-36/h7-15,18-23,31-33,37-43H,5-6,16-17,24-30H2,1-4H3,(H,47,52)/t31-,32-,33+,37?,38?,39?,40?,41-,42-,43+,62?/m0/s1
InChIKeyHQOCEIPCQKMISP-XZYGVZJVSA-N
MW877.98 g/mol
LogP9.86
Rot. Bonds24

About benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate

benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate (PubChem CID 158558220) has the molecular formula C44H60N7O10P and a molecular weight of 877.98 g/mol. Its IUPAC name is benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate
PubChem CID158558220
Molecular FormulaC44H60N7O10P
Molecular Weight877.98 g/mol
Exact Mass877.41
IUPAC Namebenzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate
SMILESC[C@@H]1C(COCc2ccccc2)O[C@H](OP(C)(=O)O[C@@H]2C(COCc3ccccc3)O[C@H](OCCCCCCNC(=O)OCc3ccccc3)C(N=[N+]=[N-])[C@H]2C)C(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C44H60N7O10P/c1-31-32(2)39(48-50-45)43(58-37(31)29-54-26-34-18-10-7-11-19-34)61-62(4,53)60-41-33(3)40(49-51-46)42(59-38(41)30-55-27-35-20-12-8-13-21-35)56-25-17-6-5-16-24-47-44(52)57-28-36-22-14-9-15-23-36/h7-15,18-23,31-33,37-43H,5-6,16-17,24-30H2,1-4H3,(H,47,52)/t31-,32-,33+,37?,38?,39?,40?,41-,42-,43+,62?/m0/s1
InChIKeyHQOCEIPCQKMISP-XZYGVZJVSA-N
XLogP9.86
TPSA217.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.98
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
ethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 146031172
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
CID 166498013
N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
CID 101218560
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
CID 158034291
benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
CID 166498014

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate?
The IUPAC name of benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate (CID 158558220) is benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate?
The canonical SMILES for benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate is C[C@@H]1C(COCc2ccccc2)O[C@H](OP(C)(=O)O[C@@H]2C(COCc3ccccc3)O[C@H](OCCCCCCNC(=O)OCc3ccccc3)C(N=[N+]=[N-])[C@H]2C)C(N=[N+]=[N-])[C@H]1C.
What is the InChIKey of benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate?
The InChIKey is HQOCEIPCQKMISP-XZYGVZJVSA-N. The full InChI is InChI=1S/C44H60N7O10P/c1-31-32(2)39(48-50-45)43(58-37(31)29-54-26-34-18-10-7-11-19-34)61-62(4,53)60-41-33(3)40(49-51-46)42(59-38(41)30-55-27-35-20-12-8-13-21-35)56-25-17-6-5-16-24-47-44(52)57-28-36-22-14-9-15-23-36/h7-15,18-23,31-33,37-43H,5-6,16-17,24-30H2,1-4H3,(H,47,52)/t31-,32-,33+,37?,38?,39?,40?,41-,42-,43+,62?/m0/s1.
What are the key properties of benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate?
benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate has a molecular weight of 877.98 g/mol, XLogP of 9.86, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate is sourced from PubChem (CID 158558220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).