(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H16Cl2N2O8 — CID 136624641

IUPAC(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C20H16Cl2N2O8/c21-7-1-3-11-9(5-7)18(28)24-17(23-11)10-6-8(22)2-4-12(10)31-20-15(27)13(25)14(26)16(32-20)19(29)30/h1-6,13-16,20,25-27H,(H,29,30)(H,23,24,28)/t13?,14-,15?,16?,20+/m0/s1
InChIKeyMYYUSJXQUNZNCV-CHEOXMDTSA-N
MW483.26 g/mol
LogP1.17
Rot. Bonds4

About (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 136624641) has the molecular formula C20H16Cl2N2O8 and a molecular weight of 483.26 g/mol. Its IUPAC name is (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID136624641
Molecular FormulaC20H16Cl2N2O8
Molecular Weight483.26 g/mol
Exact Mass482.03
IUPAC Name(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C20H16Cl2N2O8/c21-7-1-3-11-9(5-7)18(28)24-17(23-11)10-6-8(22)2-4-12(10)31-20-15(27)13(25)14(26)16(32-20)19(29)30/h1-6,13-16,20,25-27H,(H,29,30)(H,23,24,28)/t13?,14-,15?,16?,20+/m0/s1
InChIKeyMYYUSJXQUNZNCV-CHEOXMDTSA-N
XLogP1.17
TPSA162.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.26
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 136624641) is (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MYYUSJXQUNZNCV-CHEOXMDTSA-N. The full InChI is InChI=1S/C20H16Cl2N2O8/c21-7-1-3-11-9(5-7)18(28)24-17(23-11)10-6-8(22)2-4-12(10)31-20-15(27)13(25)14(26)16(32-20)19(29)30/h1-6,13-16,20,25-27H,(H,29,30)(H,23,24,28)/t13?,14-,15?,16?,20+/m0/s1.
What are the key properties of (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 483.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 136624641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).