(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

C11H17N3O8 — CID 177391273

IUPAC(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
SMILESNC1=N[C@@H](O)[C@@H]2[C@@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIInChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7-,9-,10-,11+/m0/s1
InChIKeyCFMYXEVWODSLAX-LNQLNCAFSA-N
MW319.27 g/mol
LogP-5.52
Rot. Bonds1

About (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol (PubChem CID 177391273) has the molecular formula C11H17N3O8 and a molecular weight of 319.27 g/mol. Its IUPAC name is (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol.

Molecular Properties

Compound Name(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
PubChem CID177391273
Molecular FormulaC11H17N3O8
Molecular Weight319.27 g/mol
Exact Mass319.10
IUPAC Name(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
SMILESNC1=N[C@@H](O)[C@@H]2[C@@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIInChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7-,9-,10-,11+/m0/s1
InChIKeyCFMYXEVWODSLAX-LNQLNCAFSA-N
XLogP-5.52
TPSA190.25 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500319.27
LogP ≤ 5-5.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol?
The IUPAC name of (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol (CID 177391273) is (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol.
What is the SMILES notation for (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol?
The canonical SMILES for (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol is NC1=N[C@@H](O)[C@@H]2[C@@H]3O[C@@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO.
What is the InChIKey of (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol?
The InChIKey is CFMYXEVWODSLAX-LNQLNCAFSA-N. The full InChI is InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7-,9-,10-,11+/m0/s1.
What are the key properties of (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol?
(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol has a molecular weight of 319.27 g/mol, XLogP of -5.52, 1 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol is sourced from PubChem (CID 177391273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).