N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide

C14H24N4O7 — CID 102182204

IUPACN-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@H](CO)[C@H]2O[C@@]1(C)OC
InChIInChI=1S/C14H24N4O7/c1-7(20)16-9-11-10(8(6-19)23-12(9)17-18-15)24-13(2,21-4)14(3,22-5)25-11/h8-12,19H,6H2,1-5H3,(H,16,20)/t8-,9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyISDMGEHOVFYYQD-UAZQNFISSA-N
MW360.37 g/mol
LogP0.03
Rot. Bonds5

About N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide

N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide (PubChem CID 102182204) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide
PubChem CID102182204
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC NameN-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@H](CO)[C@H]2O[C@@]1(C)OC
InChIInChI=1S/C14H24N4O7/c1-7(20)16-9-11-10(8(6-19)23-12(9)17-18-15)24-13(2,21-4)14(3,22-5)25-11/h8-12,19H,6H2,1-5H3,(H,16,20)/t8-,9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyISDMGEHOVFYYQD-UAZQNFISSA-N
XLogP0.03
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide with MolForge

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Related Compounds

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CID 123355591
N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-azido-4,5-dihydroxyoxan-3-yl]acetamide
CID 11655305
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
(4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
CID 101385428
(2R,3R,5R,6S)-5,6-bis(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
CID 59439595
methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
CID 10969480
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
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S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
CID 53304578
N-[(2R,4R,5S)-2-azido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-4-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153471550
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide?
The IUPAC name of N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide (CID 102182204) is N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide is CO[C@@]1(C)O[C@@H]2[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@H](CO)[C@H]2O[C@@]1(C)OC.
What is the InChIKey of N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide?
The InChIKey is ISDMGEHOVFYYQD-UAZQNFISSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-7(20)16-9-11-10(8(6-19)23-12(9)17-18-15)24-13(2,21-4)14(3,22-5)25-11/h8-12,19H,6H2,1-5H3,(H,16,20)/t8-,9-,10-,11-,12-,13-,14+/m1/s1.
What are the key properties of N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide?
N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide has a molecular weight of 360.37 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4aS,5R,7R,8R,8aR)-7-azido-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]acetamide is sourced from PubChem (CID 102182204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).