(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol

C16H20ClN3O7 — CID 22693171

IUPAC(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1cc2nc(Cl)nc(NC3C(O)O[C@H](CO)C(O)[C@@H]3O)c2cc1OC
InChIInChI=1S/C16H20ClN3O7/c1-25-8-3-6-7(4-9(8)26-2)18-16(17)20-14(6)19-11-13(23)12(22)10(5-21)27-15(11)24/h3-4,10-13,15,21-24H,5H2,1-2H3,(H,18,19,20)/t10-,11?,12?,13-,15?/m1/s1
InChIKeyABMOCDCSOKUNBK-GFUJMYBQSA-N
MW401.80 g/mol
LogP-0.49
Rot. Bonds5

About (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol

(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 22693171) has the molecular formula C16H20ClN3O7 and a molecular weight of 401.80 g/mol. Its IUPAC name is (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID22693171
Molecular FormulaC16H20ClN3O7
Molecular Weight401.80 g/mol
Exact Mass401.10
IUPAC Name(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1cc2nc(Cl)nc(NC3C(O)O[C@H](CO)C(O)[C@@H]3O)c2cc1OC
InChIInChI=1S/C16H20ClN3O7/c1-25-8-3-6-7(4-9(8)26-2)18-16(17)20-14(6)19-11-13(23)12(22)10(5-21)27-15(11)24/h3-4,10-13,15,21-24H,5H2,1-2H3,(H,18,19,20)/t10-,11?,12?,13-,15?/m1/s1
InChIKeyABMOCDCSOKUNBK-GFUJMYBQSA-N
XLogP-0.49
TPSA146.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 22693171) is (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol is COc1cc2nc(Cl)nc(NC3C(O)O[C@H](CO)C(O)[C@@H]3O)c2cc1OC.
What is the InChIKey of (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is ABMOCDCSOKUNBK-GFUJMYBQSA-N. The full InChI is InChI=1S/C16H20ClN3O7/c1-25-8-3-6-7(4-9(8)26-2)18-16(17)20-14(6)19-11-13(23)12(22)10(5-21)27-15(11)24/h3-4,10-13,15,21-24H,5H2,1-2H3,(H,18,19,20)/t10-,11?,12?,13-,15?/m1/s1.
What are the key properties of (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 401.80 g/mol, XLogP of -0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 22693171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).