(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

C25H33N9O12 — CID 101395054

IUPAC(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILES[N-]=[N+]=NCc1cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C25H33N9O12/c26-30-27-4-11-1-14(43-9-12-5-33(31-28-12)7-16-18(35)20(37)22(39)24(41)45-16)3-15(2-11)44-10-13-6-34(32-29-13)8-17-19(36)21(38)23(40)25(42)46-17/h1-3,5-6,16-25,35-42H,4,7-10H2/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25?/m1/s1
InChIKeyZAOZXYOMGHZIDG-JJTQBKADSA-N
MW651.59 g/mol
LogP-3.56
Rot. Bonds12

About (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 101395054) has the molecular formula C25H33N9O12 and a molecular weight of 651.59 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
PubChem CID101395054
Molecular FormulaC25H33N9O12
Molecular Weight651.59 g/mol
Exact Mass651.22
IUPAC Name(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILES[N-]=[N+]=NCc1cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C25H33N9O12/c26-30-27-4-11-1-14(43-9-12-5-33(31-28-12)7-16-18(35)20(37)22(39)24(41)45-16)3-15(2-11)44-10-13-6-34(32-29-13)8-17-19(36)21(38)23(40)25(42)46-17/h1-3,5-6,16-25,35-42H,4,7-10H2/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25?/m1/s1
InChIKeyZAOZXYOMGHZIDG-JJTQBKADSA-N
XLogP-3.56
TPSA308.94 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.59
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644041
(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644069
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CID 164517206
(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 138520986
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137072953
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
(2R,3R,4S,5R)-5-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]oxolane-2,3,4-triol
CID 66553252
(3S,6R)-2-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644047
(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 57382433
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]triazol-1-yl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 57399629

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (CID 101395054) is (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is [N-]=[N+]=NCc1cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)cc(OCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is ZAOZXYOMGHZIDG-JJTQBKADSA-N. The full InChI is InChI=1S/C25H33N9O12/c26-30-27-4-11-1-14(43-9-12-5-33(31-28-12)7-16-18(35)20(37)22(39)24(41)45-16)3-15(2-11)44-10-13-6-34(32-29-13)8-17-19(36)21(38)23(40)25(42)46-17/h1-3,5-6,16-25,35-42H,4,7-10H2/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 651.59 g/mol, XLogP of -3.56, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 101395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).