(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol

C20H24N3O4+ — CID 14210217

IUPAC(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Nc2ccc3cc4ccc(N)cc4[n+](C)c3c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H23N3O4/c1-10-17(24)18(25)19(26)20(27-10)22-14-6-4-12-7-11-3-5-13(21)8-15(11)23(2)16(12)9-14/h3-10,17-20,24-26H,1-2H3,(H2,21,22)/p+1/t10-,17-,18+,19+,20+/m0/s1
InChIKeyDRBVVRZEEKQEJV-NULDJFRRSA-O
MW370.43 g/mol
LogP0.64
Rot. Bonds2

About (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol (PubChem CID 14210217) has the molecular formula C20H24N3O4+ and a molecular weight of 370.43 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
PubChem CID14210217
Molecular FormulaC20H24N3O4+
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Nc2ccc3cc4ccc(N)cc4[n+](C)c3c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H23N3O4/c1-10-17(24)18(25)19(26)20(27-10)22-14-6-4-12-7-11-3-5-13(21)8-15(11)23(2)16(12)9-14/h3-10,17-20,24-26H,1-2H3,(H2,21,22)/p+1/t10-,17-,18+,19+,20+/m0/s1
InChIKeyDRBVVRZEEKQEJV-NULDJFRRSA-O
XLogP0.64
TPSA111.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol (CID 14210217) is (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](Nc2ccc3cc4ccc(N)cc4[n+](C)c3c2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol?
The InChIKey is DRBVVRZEEKQEJV-NULDJFRRSA-O. The full InChI is InChI=1S/C20H23N3O4/c1-10-17(24)18(25)19(26)20(27-10)22-14-6-4-12-7-11-3-5-13(21)8-15(11)23(2)16(12)9-14/h3-10,17-20,24-26H,1-2H3,(H2,21,22)/p+1/t10-,17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol has a molecular weight of 370.43 g/mol, XLogP of 0.64, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 14210217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).