[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium

C18H35N2O9+ — CID 142448941

IUPAC[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium
SMILESCOCC(COC)NC(=O)CCCCO[C@@H]1OC(C[OH2+])[C@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C18H34N2O9/c1-11(22)19-15-17(25)16(24)13(8-21)29-18(15)28-7-5-4-6-14(23)20-12(9-26-2)10-27-3/h12-13,15-18,21,24-25H,4-10H2,1-3H3,(H,19,22)(H,20,23)/p+1/t13?,15?,16-,17?,18+/m0/s1
InChIKeyHJFTWLIKOAIRFV-IEIQWIKPSA-O
MW423.48 g/mol
LogP-2.37
Rot. Bonds13

About [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium

[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium (PubChem CID 142448941) has the molecular formula C18H35N2O9+ and a molecular weight of 423.48 g/mol. Its IUPAC name is [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium.

Molecular Properties

Compound Name[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium
PubChem CID142448941
Molecular FormulaC18H35N2O9+
Molecular Weight423.48 g/mol
Exact Mass423.23
IUPAC Name[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium
SMILESCOCC(COC)NC(=O)CCCCO[C@@H]1OC(C[OH2+])[C@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C18H34N2O9/c1-11(22)19-15-17(25)16(24)13(8-21)29-18(15)28-7-5-4-6-14(23)20-12(9-26-2)10-27-3/h12-13,15-18,21,24-25H,4-10H2,1-3H3,(H,19,22)(H,20,23)/p+1/t13?,15?,16-,17?,18+/m0/s1
InChIKeyHJFTWLIKOAIRFV-IEIQWIKPSA-O
XLogP-2.37
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide
CID 170382950
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
CID 163863369
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
N-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-methylpropyl]-5-(2-hydroxyethoxy)pentanamide
CID 126718517
(3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide
CID 174152948
N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 165015536
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765
5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide
CID 176594646
6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
CID 155322235
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium?
The IUPAC name of [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium (CID 142448941) is [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium.
What is the SMILES notation for [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium?
The canonical SMILES for [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium is COCC(COC)NC(=O)CCCCO[C@@H]1OC(C[OH2+])[C@H](O)C(O)C1NC(C)=O.
What is the InChIKey of [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium?
The InChIKey is HJFTWLIKOAIRFV-IEIQWIKPSA-O. The full InChI is InChI=1S/C18H34N2O9/c1-11(22)19-15-17(25)16(24)13(8-21)29-18(15)28-7-5-4-6-14(23)20-12(9-26-2)10-27-3/h12-13,15-18,21,24-25H,4-10H2,1-3H3,(H,19,22)(H,20,23)/p+1/t13?,15?,16-,17?,18+/m0/s1.
What are the key properties of [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium?
[(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium has a molecular weight of 423.48 g/mol, XLogP of -2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-acetamido-6-[5-(1,3-dimethoxypropan-2-ylamino)-5-oxopentoxy]-3,4-dihydroxyoxan-2-yl]methyloxidanium is sourced from PubChem (CID 142448941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).