(1R,9S,12S)-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 45073455

IUPAC(1R,9S,12S)-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=NC(O)C2C3O[C@]4(O)OC([C@@H](O)[C@@]2(N1)C4O)C3(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+/m1/s1
InChIKeyCFMYXEVWODSLAX-JUNILESCSA-N
MW319.27 g/mol
LogP-5.52
Rot. Bonds1

About (1R,9S,12S)-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

(1R,9S,12S)-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 45073455) has the molecular formula C11H17N3O8 and a molecular weight of 319.27 g/mol. Its IUPAC name is (1R,9S,12S)-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(1R,9S,12S)-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 CID45073455
Molecular FormulaC11H17N3O8
Molecular Weight319.27 g/mol
Exact Mass319.10
IUPAC Name(1R,9S,12S)-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=NC(O)C2C3O[C@]4(O)OC([C@@H](O)[C@@]2(N1)C4O)C3(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+/m1/s1
InChIKeyCFMYXEVWODSLAX-JUNILESCSA-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 (1R,9S,12S)-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 (1R,9S,12S)-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 (1R,9S,12S)-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 45073455) is (1R,9S,12S)-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 (1R,9S,12S)-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 (1R,9S,12S)-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=NC(O)C2C3O[C@]4(O)OC([C@@H](O)[C@@]2(N1)C4O)C3(O)CO.
What is the InChIKey of (1R,9S,12S)-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-JUNILESCSA-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+/m1/s1.
What are the key properties of (1R,9S,12S)-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?
(1R,9S,12S)-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 (1R,9S,12S)-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 45073455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).